N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide

C39H43N7O2 — CID 155690944

IUPACN-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@@H]2CCc3ccc(-c4ccc(CN5CCCCC5)cc4)cc32)cc1
InChIInChI=1S/C39H43N7O2/c1-25-36(26(2)44-43-25)30-13-16-32(17-14-30)41-39(48)37(42-38(47)35-19-20-40-45(35)3)33-18-15-29-11-12-31(23-34(29)33)28-9-7-27(8-10-28)24-46-21-5-4-6-22-46/h7-14,16-17,19-20,23,33,37H,4-6,15,18,21-22,24H2,1-3H3,(H,41,48)(H,42,47)(H,43,44)/t33-,37+/m1/s1
InChIKeyWSQDIDURRNYFKY-GOJCVTOHSA-N
MW641.82 g/mol
LogP6.55
Rot. Bonds9

About N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 155690944) has the molecular formula C39H43N7O2 and a molecular weight of 641.82 g/mol. Its IUPAC name is N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide
PubChem CID155690944
Molecular FormulaC39H43N7O2
Molecular Weight641.82 g/mol
Exact Mass641.35
IUPAC NameN-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@@H]2CCc3ccc(-c4ccc(CN5CCCCC5)cc4)cc32)cc1
InChIInChI=1S/C39H43N7O2/c1-25-36(26(2)44-43-25)30-13-16-32(17-14-30)41-39(48)37(42-38(47)35-19-20-40-45(35)3)33-18-15-29-11-12-31(23-34(29)33)28-9-7-27(8-10-28)24-46-21-5-4-6-22-46/h7-14,16-17,19-20,23,33,37H,4-6,15,18,21-22,24H2,1-3H3,(H,41,48)(H,42,47)(H,43,44)/t33-,37+/m1/s1
InChIKeyWSQDIDURRNYFKY-GOJCVTOHSA-N
XLogP6.55
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.82
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

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N-[(2S)-3-cyclobutyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxobutan-2-yl]-2-methylpyrazole-3-carboxamide
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N-[(2S)-3-cyclohexyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxopentan-2-yl]-2-methylpyrazole-3-carboxamide
CID 156779274
N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
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N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
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N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-cyclopropylpyrazole-3-carboxamide
CID 156779285
N-[(1S)-1-[(1S)-6-bromo-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
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N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-[(1R)-7-[1-(oxan-4-yl)pyrazol-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-1-methylcyclopropane-1-carboxamide
CID 155114465
N-[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide (CID 155690944) is N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@@H]2CCc3ccc(-c4ccc(CN5CCCCC5)cc4)cc32)cc1.
What is the InChIKey of N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is WSQDIDURRNYFKY-GOJCVTOHSA-N. The full InChI is InChI=1S/C39H43N7O2/c1-25-36(26(2)44-43-25)30-13-16-32(17-14-30)41-39(48)37(42-38(47)35-19-20-40-45(35)3)33-18-15-29-11-12-31(23-34(29)33)28-9-7-27(8-10-28)24-46-21-5-4-6-22-46/h7-14,16-17,19-20,23,33,37H,4-6,15,18,21-22,24H2,1-3H3,(H,41,48)(H,42,47)(H,43,44)/t33-,37+/m1/s1.
What are the key properties of N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 641.82 g/mol, XLogP of 6.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155690944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).