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

C26H27FN6OS — CID 126681485

IUPAC2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(C(NCC3CC3)c3nccs3)ccc2F)n(-c2cccc(CN)c2)n1
InChIInChI=1S/C26H27FN6OS/c1-16-11-23(33(32-16)20-4-2-3-18(12-20)14-28)25(34)31-22-13-19(7-8-21(22)27)24(26-29-9-10-35-26)30-15-17-5-6-17/h2-4,7-13,17,24,30H,5-6,14-15,28H2,1H3,(H,31,34)
InChIKeyVEQMBZYELCIOEX-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.58
Rot. Bonds9

About 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-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 (PubChem CID 126681485) has the molecular formula C26H27FN6OS and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
PubChem CID126681485
Molecular FormulaC26H27FN6OS
Molecular Weight490.61 g/mol
Exact Mass490.20
IUPAC Name2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(C(NCC3CC3)c3nccs3)ccc2F)n(-c2cccc(CN)c2)n1
InChIInChI=1S/C26H27FN6OS/c1-16-11-23(33(32-16)20-4-2-3-18(12-20)14-28)25(34)31-22-13-19(7-8-21(22)27)24(26-29-9-10-35-26)30-15-17-5-6-17/h2-4,7-13,17,24,30H,5-6,14-15,28H2,1H3,(H,31,34)
InChIKeyVEQMBZYELCIOEX-UHFFFAOYSA-N
XLogP4.58
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]-2-[[[1-(2-methylphenyl)pyrazole-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide
CID 139030330
(2S)-N-(3-(1H-pyrazol-3-yl)phenyl)-3-phenyl-2-(thiazol-4-ylmethylamino)propanamide
CID 67496810
(2S)-N-[3-(1-methylpyrazol-4-yl)phenyl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 67496991
5-amino-N-(5-(4-aminocyclohexyl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide
CID 58464763
N-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90055882
N-ethyl-5-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide
CID 46889199
5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethyl-1H-pyrazole-3-carboxamide
CID 46889216
(2S)-N-[5-(1-methylpyrazol-4-yl)-2-oxo-1H-pyridin-3-yl]-3-phenyl-2-(1,3-thiazol-4-ylmethylamino)propanamide
CID 70693017
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
1-(3-(Aminomethyl)phenyl)-N-(5-((cyclopropylmethylamino)(thiazol-2-yl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355606
1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethoxy)(thiazol-2-yl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355763

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide (CID 126681485) is 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cc(C(NCC3CC3)c3nccs3)ccc2F)n(-c2cccc(CN)c2)n1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is VEQMBZYELCIOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6OS/c1-16-11-23(33(32-16)20-4-2-3-18(12-20)14-28)25(34)31-22-13-19(7-8-21(22)27)24(26-29-9-10-35-26)30-15-17-5-6-17/h2-4,7-13,17,24,30H,5-6,14-15,28H2,1H3,(H,31,34).
What are the key properties of 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-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 has a molecular weight of 490.61 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(1,3-thiazol-2-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 126681485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).