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

C65H69ClF6N10O8S2 — CID 162014248

IUPAC1-[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
SMILESCC(C)(C)OC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccc(S(C)(=O)=O)cc3)c2)c1.CS(=O)(=O)c1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1.Cl
InChIInChI=1S/C35H38F3N5O5S.C30H30F3N5O3S.ClH/c1-34(2,3)48-33(45)40-21-23-7-5-10-27(17-23)43-29(19-30(42-43)35(36,37)38)32(44)41-26-9-6-8-25(18-26)31(39-20-22-11-12-22)24-13-15-28(16-14-24)49(4,46)47;1-42(40,41)25-10-4-7-22(15-25)28(35-18-19-11-12-19)21-6-3-8-23(14-21)36-29(39)26-16-27(30(31,32)33)37-38(26)24-9-2-5-20(13-24)17-34;/h5-10,13-19,22,31,39H,11-12,20-21H2,1-4H3,(H,40,45)(H,41,44);2-10,13-16,19,28,35H,11-12,17-18,34H2,1H3,(H,36,39);1H
InChIKeyLMNILLGQHXBVMN-UHFFFAOYSA-N
MW1331.90 g/mol
LogP12.18
Rot. Bonds21

About 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

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 (PubChem CID 162014248) has the molecular formula C65H69ClF6N10O8S2 and a molecular weight of 1331.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID162014248
Molecular FormulaC65H69ClF6N10O8S2
Molecular Weight1331.90 g/mol
Exact Mass1330.43
IUPAC Name1-[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
SMILESCC(C)(C)OC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccc(S(C)(=O)=O)cc3)c2)c1.CS(=O)(=O)c1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1.Cl
InChIInChI=1S/C35H38F3N5O5S.C30H30F3N5O3S.ClH/c1-34(2,3)48-33(45)40-21-23-7-5-10-27(17-23)43-29(19-30(42-43)35(36,37)38)32(44)41-26-9-6-8-25(18-26)31(39-20-22-11-12-22)24-13-15-28(16-14-24)49(4,46)47;1-42(40,41)25-10-4-7-22(15-25)28(35-18-19-11-12-19)21-6-3-8-23(14-21)36-29(39)26-16-27(30(31,32)33)37-38(26)24-9-2-5-20(13-24)17-34;/h5-10,13-19,22,31,39H,11-12,20-21H2,1-4H3,(H,40,45)(H,41,44);2-10,13-16,19,28,35H,11-12,17-18,34H2,1H3,(H,36,39);1H
InChIKeyLMNILLGQHXBVMN-UHFFFAOYSA-N
XLogP12.18
TPSA250.53 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001331.90
LogP ≤ 512.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665656
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665780
[3-[(cyclopropylmethylamino)-[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]methyl]phenyl]methanesulfinic acid
CID 135323731
tert-butyl N-[[3-[5-[[3-[(4-butoxyphenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126688169
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118355747
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665532
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665701
tert-butyl N-[[3-[5-[[3-[(cyclopropylmethylamino)-[3-(trifluoromethyl)phenyl]methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 126681630
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1H-pyrazol-4-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118355676
tert-butyl N-[[3-[5-[[3-[phenyl-(propan-2-ylamino)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 118355706
tert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 155092151
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccc(S(C)(=O)=O)cc3)c2)c1.CS(=O)(=O)c1cccc(C(NCC2CC2)c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1.Cl.
What is the InChIKey of 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?
The InChIKey is LMNILLGQHXBVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N5O5S.C30H30F3N5O3S.ClH/c1-34(2,3)48-33(45)40-21-23-7-5-10-27(17-23)43-29(19-30(42-43)35(36,37)38)32(44)41-26-9-6-8-25(18-26)31(39-20-22-11-12-22)24-13-15-28(16-14-24)49(4,46)47;1-42(40,41)25-10-4-7-22(15-25)28(35-18-19-11-12-19)21-6-3-8-23(14-21)36-29(39)26-16-27(30(31,32)33)37-38(26)24-9-2-5-20(13-24)17-34;/h5-10,13-19,22,31,39H,11-12,20-21H2,1-4H3,(H,40,45)(H,41,44);2-10,13-16,19,28,35H,11-12,17-18,34H2,1H3,(H,36,39);1H.
What are the key properties of 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?
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 has a molecular weight of 1331.90 g/mol, XLogP of 12.18, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162014248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).