N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[1-[[(S)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-3-ylpropyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride

C86H108ClF2N15O9S — CID 159658754

IUPACN-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[1-[[(S)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-3-ylpropyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride
SMILESC.C.Cc1cc(C(=O)Nc2cc(C(CCC3CC3)(N[S@@](=O)C(C)(C)C)c3cccnc3)ccc2F)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cc1cc(C(=O)Nc2cc(C(N)(CCC3CC3)c3cccnc3)ccc2F)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)O)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cl
InChIInChI=1S/C38H47FN6O4S.C29H31FN6O.C17H21N3O4.2CH4.ClH/c1-25-20-33(45(43-25)30-12-8-10-27(21-30)23-41-35(47)49-36(2,3)4)34(46)42-32-22-28(15-16-31(32)39)38(18-17-26-13-14-26,29-11-9-19-40-24-29)44-50(48)37(5,6)7;1-19-14-27(36(35-19)24-6-2-4-21(15-24)17-31)28(37)34-26-16-22(9-10-25(26)30)29(32,12-11-20-7-8-20)23-5-3-13-33-18-23;1-11-8-14(15(21)22)20(19-11)13-7-5-6-12(9-13)10-18-16(23)24-17(2,3)4;;;/h8-12,15-16,19-22,24,26,44H,13-14,17-18,23H2,1-7H3,(H,41,47)(H,42,46);2-6,9-10,13-16,18,20H,7-8,11-12,17,31-32H2,1H3,(H,34,37);5-9H,10H2,1-4H3,(H,18,23)(H,21,22);2*1H4;1H/t38?,50-;;;;;/m0...../s1
InChIKeyZSDYKYCPYWBBJV-MDORVSBBSA-N
MW1601.42 g/mol
LogP16.89
Rot. Bonds25

About N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[1-[[(S)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-3-ylpropyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride

N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[1-[[(S)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-3-ylpropyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride (PubChem CID 159658754) has the molecular formula C86H108ClF2N15O9S and a molecular weight of 1601.42 g/mol. Its IUPAC name is N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[1-[[(S)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-3-ylpropyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound NameN-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[1-[[(S)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-3-ylpropyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride
PubChem CID159658754
Molecular FormulaC86H108ClF2N15O9S
Molecular Weight1601.42 g/mol
Exact Mass1599.78
IUPAC NameN-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[1-[[(S)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-3-ylpropyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride
SMILESC.C.Cc1cc(C(=O)Nc2cc(C(CCC3CC3)(N[S@@](=O)C(C)(C)C)c3cccnc3)ccc2F)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cc1cc(C(=O)Nc2cc(C(N)(CCC3CC3)c3cccnc3)ccc2F)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)O)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cl
InChIInChI=1S/C38H47FN6O4S.C29H31FN6O.C17H21N3O4.2CH4.ClH/c1-25-20-33(45(43-25)30-12-8-10-27(21-30)23-41-35(47)49-36(2,3)4)34(46)42-32-22-28(15-16-31(32)39)38(18-17-26-13-14-26,29-11-9-19-40-24-29)44-50(48)37(5,6)7;1-19-14-27(36(35-19)24-6-2-4-21(15-24)17-31)28(37)34-26-16-22(9-10-25(26)30)29(32,12-11-20-7-8-20)23-5-3-13-33-18-23;1-11-8-14(15(21)22)20(19-11)13-7-5-6-12(9-13)10-18-16(23)24-17(2,3)4;;;/h8-12,15-16,19-22,24,26,44H,13-14,17-18,23H2,1-7H3,(H,41,47)(H,42,46);2-6,9-10,13-16,18,20H,7-8,11-12,17,31-32H2,1H3,(H,34,37);5-9H,10H2,1-4H3,(H,18,23)(H,21,22);2*1H4;1H/t38?,50-;;;;;/m0...../s1
InChIKeyZSDYKYCPYWBBJV-MDORVSBBSA-N
XLogP16.89
TPSA332.54 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001601.42
LogP ≤ 516.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[1-[[(S)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-3-ylpropyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 126681757
N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 126681738
2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;hydrochloride
CID 162220953
hexyl N-[amino-[3-[5-[[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methylidene]carbamate
CID 157387583
tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-methylsulfonyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 175579512
N-[3-[1-amino-3-cyclopropyl-1-(4-methylphenyl)propyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 126681440
N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide;2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxylic acid;methane
CID 160994176
1-[3-(aminomethyl)phenyl]-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118355707
2-[3-(aminomethyl)phenyl]-N-(3-benzoylphenyl)-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-phenylmethanone;tert-butyl N-[[3-[5-[(3-benzoylphenyl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride
CID 162166304
[3-[5-[[3-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
CID 118355906
N-[5-[1-amino-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-[3-(aminomethyl)phenyl]-3-isocyanopyrazole-5-carboxamide
CID 140777581
2-[3-(aminomethyl)phenyl]-N-[5-[[3-(aminomethyl)phenyl]-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-(4-cyclopropyl-1-hydroxy-2-pyridin-3-ylbutan-2-yl)phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-methoxynaphthalen-1-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
CID 159347856

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[1-[[(S)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-3-ylpropyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride?
The IUPAC name of N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[1-[[(S)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-3-ylpropyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride (CID 159658754) is N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[1-[[(S)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-3-ylpropyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride.
What is the SMILES notation for N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[1-[[(S)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-3-ylpropyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride?
The canonical SMILES for N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[1-[[(S)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-3-ylpropyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride is C.C.Cc1cc(C(=O)Nc2cc(C(CCC3CC3)(N[S@@](=O)C(C)(C)C)c3cccnc3)ccc2F)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cc1cc(C(=O)Nc2cc(C(N)(CCC3CC3)c3cccnc3)ccc2F)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)O)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cl.
What is the InChIKey of N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[1-[[(S)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-3-ylpropyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride?
The InChIKey is ZSDYKYCPYWBBJV-MDORVSBBSA-N. The full InChI is InChI=1S/C38H47FN6O4S.C29H31FN6O.C17H21N3O4.2CH4.ClH/c1-25-20-33(45(43-25)30-12-8-10-27(21-30)23-41-35(47)49-36(2,3)4)34(46)42-32-22-28(15-16-31(32)39)38(18-17-26-13-14-26,29-11-9-19-40-24-29)44-50(48)37(5,6)7;1-19-14-27(36(35-19)24-6-2-4-21(15-24)17-31)28(37)34-26-16-22(9-10-25(26)30)29(32,12-11-20-7-8-20)23-5-3-13-33-18-23;1-11-8-14(15(21)22)20(19-11)13-7-5-6-12(9-13)10-18-16(23)24-17(2,3)4;;;/h8-12,15-16,19-22,24,26,44H,13-14,17-18,23H2,1-7H3,(H,41,47)(H,42,46);2-6,9-10,13-16,18,20H,7-8,11-12,17,31-32H2,1H3,(H,34,37);5-9H,10H2,1-4H3,(H,18,23)(H,21,22);2*1H4;1H/t38?,50-;;;;;/m0...../s1.
What are the key properties of N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[1-[[(S)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-3-ylpropyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride?
N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[1-[[(S)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-3-ylpropyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride has a molecular weight of 1601.42 g/mol, XLogP of 16.89, 25 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-amino-3-cyclopropyl-1-pyridin-3-ylpropyl)-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[1-[[(S)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-3-ylpropyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;methane;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 159658754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).