2-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide

C30H36N6O3 — CID 168846504

IUPAC2-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide
SMILESCC1CCC([C@@H](C(=O)Nc2ccc(-c3ccncc3CC(=O)N3CCCC3)cc2)n2nccc2C(N)=O)CC1
InChIInChI=1S/C30H36N6O3/c1-20-4-6-22(7-5-20)28(36-26(29(31)38)13-15-33-36)30(39)34-24-10-8-21(9-11-24)25-12-14-32-19-23(25)18-27(37)35-16-2-3-17-35/h8-15,19-20,22,28H,2-7,16-18H2,1H3,(H2,31,38)(H,34,39)/t20?,22?,28-/m0/s1
InChIKeyOIMXZZQDDNVUOE-FEPYILBSSA-N
MW528.66 g/mol
LogP4.22
Rot. Bonds8

About 2-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide

2-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide (PubChem CID 168846504) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 2-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide
PubChem CID168846504
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Name2-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide
SMILESCC1CCC([C@@H](C(=O)Nc2ccc(-c3ccncc3CC(=O)N3CCCC3)cc2)n2nccc2C(N)=O)CC1
InChIInChI=1S/C30H36N6O3/c1-20-4-6-22(7-5-20)28(36-26(29(31)38)13-15-33-36)30(39)34-24-10-8-21(9-11-24)25-12-14-32-19-23(25)18-27(37)35-16-2-3-17-35/h8-15,19-20,22,28H,2-7,16-18H2,1H3,(H2,31,38)(H,34,39)/t20?,22?,28-/m0/s1
InChIKeyOIMXZZQDDNVUOE-FEPYILBSSA-N
XLogP4.22
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide?
The IUPAC name of 2-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide (CID 168846504) is 2-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide is CC1CCC([C@@H](C(=O)Nc2ccc(-c3ccncc3CC(=O)N3CCCC3)cc2)n2nccc2C(N)=O)CC1.
What is the InChIKey of 2-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide?
The InChIKey is OIMXZZQDDNVUOE-FEPYILBSSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-20-4-6-22(7-5-20)28(36-26(29(31)38)13-15-33-36)30(39)34-24-10-8-21(9-11-24)25-12-14-32-19-23(25)18-27(37)35-16-2-3-17-35/h8-15,19-20,22,28H,2-7,16-18H2,1H3,(H2,31,38)(H,34,39)/t20?,22?,28-/m0/s1.
What are the key properties of 2-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide?
2-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide has a molecular weight of 528.66 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-methylcyclohexyl)-2-oxo-2-[4-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-4-pyridinyl]anilino]ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 168846504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).