1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C26H24F4N6OS — CID 118355606

IUPAC1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3nccs3)ccc2F)c1
InChIInChI=1S/C26H24F4N6OS/c27-19-7-6-17(23(25-32-8-9-38-25)33-14-15-4-5-15)11-20(19)34-24(37)21-12-22(26(28,29)30)35-36(21)18-3-1-2-16(10-18)13-31/h1-3,6-12,15,23,33H,4-5,13-14,31H2,(H,34,37)
InChIKeyFBQBHRBLNRXXHC-UHFFFAOYSA-N
MW544.58 g/mol
LogP5.29
Rot. Bonds9

About 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355606) has the molecular formula C26H24F4N6OS and a molecular weight of 544.58 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355606
Molecular FormulaC26H24F4N6OS
Molecular Weight544.58 g/mol
Exact Mass544.17
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3nccs3)ccc2F)c1
InChIInChI=1S/C26H24F4N6OS/c27-19-7-6-17(23(25-32-8-9-38-25)33-14-15-4-5-15)11-20(19)34-24(37)21-12-22(26(28,29)30)35-36(21)18-3-1-2-16(10-18)13-31/h1-3,6-12,15,23,33H,4-5,13-14,31H2,(H,34,37)
InChIKeyFBQBHRBLNRXXHC-UHFFFAOYSA-N
XLogP5.29
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[3-(1-methylpyrazol-4-yl)phenyl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67496991
1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethylamino)(pyridin-3-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355774
1-(3-(aminomethyl)phenyl)-N-(5-((cyclopropylmethylamino)(pyridin-2-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356158
1-(3-(aminomethyl)phenyl)-N-(5-(((cyclopropylmethyl)amino)(pyridin-4-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665438
N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(1-phenylpyrazole-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide
CID 155546292
N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide
CID 155560224
US9670157, 82 1-(2-Phenyl-thiazol-4-ylmethyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid 4-aminomethyl-benzylamide
CID 90280110
US9670157, 83 1-(2-Phenyl-thiazol-4-ylmethyl)-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid 4-aminomethyl-benzylamide
CID 90280225
1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethoxy)(thiazol-2-yl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355763
1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-(1H-pyrrol-3-yl)propyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355898
1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethylamino)(thiazol-2-yl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355975
N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide
CID 155558659

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355606) is 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cc(C(NCC3CC3)c3nccs3)ccc2F)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is FBQBHRBLNRXXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N6OS/c27-19-7-6-17(23(25-32-8-9-38-25)33-14-15-4-5-15)11-20(19)34-24(37)21-12-22(26(28,29)30)35-36(21)18-3-1-2-16(10-18)13-31/h1-3,6-12,15,23,33H,4-5,13-14,31H2,(H,34,37).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 544.58 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).