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

C65H73ClF2N10O4 — CID 162220953

IUPAC2-[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
SMILESCc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)c1.Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C)nn3-c3cccc(CNC(=O)OC(C)(C)C)c3)c2)c1.Cl
InChIInChI=1S/C35H40FN5O3.C30H32FN5O.ClH/c1-22-8-6-10-26(16-22)32(37-20-24-12-13-24)27-14-15-29(36)30(19-27)39-33(42)31-17-23(2)40-41(31)28-11-7-9-25(18-28)21-38-34(43)44-35(3,4)5;1-19-5-3-7-23(13-19)29(33-18-21-9-10-21)24-11-12-26(31)27(16-24)34-30(37)28-14-20(2)35-36(28)25-8-4-6-22(15-25)17-32;/h6-11,14-19,24,32,37H,12-13,20-21H2,1-5H3,(H,38,43)(H,39,42);3-8,11-16,21,29,33H,9-10,17-18,32H2,1-2H3,(H,34,37);1H
InChIKeyYCPFQMIIYUPZOD-UHFFFAOYSA-N
MW1131.81 g/mol
LogP12.84
Rot. Bonds19

About 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

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 (PubChem CID 162220953) has the molecular formula C65H73ClF2N10O4 and a molecular weight of 1131.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID162220953
Molecular FormulaC65H73ClF2N10O4
Molecular Weight1131.81 g/mol
Exact Mass1130.55
IUPAC Name2-[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
SMILESCc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)c1.Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C)nn3-c3cccc(CNC(=O)OC(C)(C)C)c3)c2)c1.Cl
InChIInChI=1S/C35H40FN5O3.C30H32FN5O.ClH/c1-22-8-6-10-26(16-22)32(37-20-24-12-13-24)27-14-15-29(36)30(19-27)39-33(42)31-17-23(2)40-41(31)28-11-7-9-25(18-28)21-38-34(43)44-35(3,4)5;1-19-5-3-7-23(13-19)29(33-18-21-9-10-21)24-11-12-26(31)27(16-24)34-30(37)28-14-20(2)35-36(28)25-8-4-6-22(15-25)17-32;/h6-11,14-19,24,32,37H,12-13,20-21H2,1-5H3,(H,38,43)(H,39,42);3-8,11-16,21,29,33H,9-10,17-18,32H2,1-2H3,(H,34,37);1H
InChIKeyYCPFQMIIYUPZOD-UHFFFAOYSA-N
XLogP12.84
TPSA182.25 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001131.81
LogP ≤ 512.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681410
tert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 155092151
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681630
tert-butyl N-[[3-[5-[[3-[(3-cyanophenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681686
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681418
tert-butyl N-[4-[(cyclopropylmethylamino)-[3-[2-[5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazol-3-yl]-2-oxoethyl]phenyl]methyl]phenyl]carbamate
CID 157122657
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681625
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide;tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(4-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate;hydrochloride
CID 162014248
N-[3-[(4-acetamidophenyl)-(cyclopropylmethylamino)methyl]phenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 161159116
2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 159271303
tert-butyl N-[3-[cyclopropylmethoxy-[4-fluoro-3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamate
CID 126688888
2-[3-(aminomethyl)phenyl]-N-[3-[2-(cyclopropylamino)-1-hydroxy-1-phenylethyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
CID 161315731

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C)nn3-c3cccc(CN)c3)c2)c1.Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C)nn3-c3cccc(CNC(=O)OC(C)(C)C)c3)c2)c1.Cl.
What is the InChIKey of 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?
The InChIKey is YCPFQMIIYUPZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN5O3.C30H32FN5O.ClH/c1-22-8-6-10-26(16-22)32(37-20-24-12-13-24)27-14-15-29(36)30(19-27)39-33(42)31-17-23(2)40-41(31)28-11-7-9-25(18-28)21-38-34(43)44-35(3,4)5;1-19-5-3-7-23(13-19)29(33-18-21-9-10-21)24-11-12-26(31)27(16-24)34-30(37)28-14-20(2)35-36(28)25-8-4-6-22(15-25)17-32;/h6-11,14-19,24,32,37H,12-13,20-21H2,1-5H3,(H,38,43)(H,39,42);3-8,11-16,21,29,33H,9-10,17-18,32H2,1-2H3,(H,34,37);1H.
What are the key properties of 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?
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 has a molecular weight of 1131.81 g/mol, XLogP of 12.84, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162220953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).