N-[(2S)-3-(3-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide

C29H22Cl3N5O2S — CID 58784659

IUPACN-[(2S)-3-(3-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide
SMILESCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(-c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C29H22Cl3N5O2S/c1-33-28(38)24(13-17-4-2-6-19(30)12-17)35-29(39)27-10-9-26(40-27)25-15-23(18-5-3-11-34-16-18)36-37(25)20-7-8-21(31)22(32)14-20/h2-12,14-16,24H,13H2,1H3,(H,33,38)(H,35,39)/t24-/m0/s1
InChIKeyYPJKXODLPMCRPW-DEOSSOPVSA-N
MW610.95 g/mol
LogP6.71
Rot. Bonds8

About N-[(2S)-3-(3-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide

N-[(2S)-3-(3-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide (PubChem CID 58784659) has the molecular formula C29H22Cl3N5O2S and a molecular weight of 610.95 g/mol. Its IUPAC name is N-[(2S)-3-(3-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide
PubChem CID58784659
Molecular FormulaC29H22Cl3N5O2S
Molecular Weight610.95 g/mol
Exact Mass609.06
IUPAC NameN-[(2S)-3-(3-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide
SMILESCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(-c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C29H22Cl3N5O2S/c1-33-28(38)24(13-17-4-2-6-19(30)12-17)35-29(39)27-10-9-26(40-27)25-15-23(18-5-3-11-34-16-18)36-37(25)20-7-8-21(31)22(32)14-20/h2-12,14-16,24H,13H2,1H3,(H,33,38)(H,35,39)/t24-/m0/s1
InChIKeyYPJKXODLPMCRPW-DEOSSOPVSA-N
XLogP6.71
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.95
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-(methylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]thiophene-2-carboxamide
CID 58784672
N-[(1Z,2S)-1-amino-1-hydroxyimino-3-phenylpropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide
CID 58784751
5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 58784591
5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxylic acid
CID 58784635
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]pyridine-2-carboxamide
CID 58784847
4-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]oxy-N-[(2S)-3-(2-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 58784602
(2S)-2-[3-[[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]methyl-ethylamino]propanoylamino]-3-phenylpropanamide
CID 58784769
4-chloro-N-[1-(3-chlorophenyl)propan-2-yl]pyridine-3-carboxamide
CID 81227390
1-(3,4-dichlorophenyl)-3-(3,4-dimethylphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 4215643
(2S)-N-cyclohexyl-2-[[2-[(1R,3S)-3-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-2,2-dimethylcyclobutyl]acetyl]amino]-3-phenylpropanamide
CID 59727975
5-(3-chlorophenyl)-N-[(2S)-4-phenylbutan-2-yl]thiophene-2-carboxamide
CID 92762194
N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-(4-tert-butylphenyl)-3-pyridin-3-ylpyrazol-5-yl]benzamide
CID 69250990

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-3-(3-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide (CID 58784659) is N-[(2S)-3-(3-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(3-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide is CNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(-c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of N-[(2S)-3-(3-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide?
The InChIKey is YPJKXODLPMCRPW-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H22Cl3N5O2S/c1-33-28(38)24(13-17-4-2-6-19(30)12-17)35-29(39)27-10-9-26(40-27)25-15-23(18-5-3-11-34-16-18)36-37(25)20-7-8-21(31)22(32)14-20/h2-12,14-16,24H,13H2,1H3,(H,33,38)(H,35,39)/t24-/m0/s1.
What are the key properties of N-[(2S)-3-(3-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide?
N-[(2S)-3-(3-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide has a molecular weight of 610.95 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58784659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).