N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(3-hydroxypropyl)pyrrolidine-1-carboxamide

C27H39N5O3 — CID 146830471

IUPACN-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(3-hydroxypropyl)pyrrolidine-1-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)N2CCCC2CCCO)C2CCCCC2)cc1
InChIInChI=1S/C27H39N5O3/c1-18-24(19(2)31-30-18)20-12-14-22(15-13-20)28-26(34)25(21-8-4-3-5-9-21)29-27(35)32-16-6-10-23(32)11-7-17-33/h12-15,21,23,25,33H,3-11,16-17H2,1-2H3,(H,28,34)(H,29,35)(H,30,31)/t23?,25-/m0/s1
InChIKeySDXLHQMUEARFJF-YNMFNDETSA-N
MW481.64 g/mol
LogP4.53
Rot. Bonds8

About N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(3-hydroxypropyl)pyrrolidine-1-carboxamide

N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(3-hydroxypropyl)pyrrolidine-1-carboxamide (PubChem CID 146830471) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(3-hydroxypropyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(3-hydroxypropyl)pyrrolidine-1-carboxamide
PubChem CID146830471
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC NameN-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(3-hydroxypropyl)pyrrolidine-1-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)N2CCCC2CCCO)C2CCCCC2)cc1
InChIInChI=1S/C27H39N5O3/c1-18-24(19(2)31-30-18)20-12-14-22(15-13-20)28-26(34)25(21-8-4-3-5-9-21)29-27(35)32-16-6-10-23(32)11-7-17-33/h12-15,21,23,25,33H,3-11,16-17H2,1-2H3,(H,28,34)(H,29,35)(H,30,31)/t23?,25-/m0/s1
InChIKeySDXLHQMUEARFJF-YNMFNDETSA-N
XLogP4.53
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(3-hydroxypropyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(3-hydroxypropyl)pyrrolidine-1-carboxamide (CID 146830471) is N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(3-hydroxypropyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(3-hydroxypropyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(3-hydroxypropyl)pyrrolidine-1-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)N2CCCC2CCCO)C2CCCCC2)cc1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(3-hydroxypropyl)pyrrolidine-1-carboxamide?
The InChIKey is SDXLHQMUEARFJF-YNMFNDETSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-18-24(19(2)31-30-18)20-12-14-22(15-13-20)28-26(34)25(21-8-4-3-5-9-21)29-27(35)32-16-6-10-23(32)11-7-17-33/h12-15,21,23,25,33H,3-11,16-17H2,1-2H3,(H,28,34)(H,29,35)(H,30,31)/t23?,25-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(3-hydroxypropyl)pyrrolidine-1-carboxamide?
N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(3-hydroxypropyl)pyrrolidine-1-carboxamide has a molecular weight of 481.64 g/mol, XLogP of 4.53, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(3-hydroxypropyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 146830471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).