N-[4-[1-methyl-3-[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

C42H42N6O4 — CID 76815337

IUPACN-[4-[1-methyl-3-[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESCn1nc(-c2ccc(NC(=O)C3CCCN3C(=O)Cc3ccccc3)cc2)cc1-c1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C42H42N6O4/c1-46-38(32-18-22-34(23-19-32)44-42(52)37-15-9-25-48(37)40(50)27-30-12-6-3-7-13-30)28-35(45-46)31-16-20-33(21-17-31)43-41(51)36-14-8-24-47(36)39(49)26-29-10-4-2-5-11-29/h2-7,10-13,16-23,28,36-37H,8-9,14-15,24-27H2,1H3,(H,43,51)(H,44,52)
InChIKeyJKYZMRPDAOZGDB-UHFFFAOYSA-N
MW694.84 g/mol
LogP6.10
Rot. Bonds10

About N-[4-[1-methyl-3-[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

N-[4-[1-methyl-3-[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 76815337) has the molecular formula C42H42N6O4 and a molecular weight of 694.84 g/mol. Its IUPAC name is N-[4-[1-methyl-3-[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-methyl-3-[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
PubChem CID76815337
Molecular FormulaC42H42N6O4
Molecular Weight694.84 g/mol
Exact Mass694.33
IUPAC NameN-[4-[1-methyl-3-[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESCn1nc(-c2ccc(NC(=O)C3CCCN3C(=O)Cc3ccccc3)cc2)cc1-c1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C42H42N6O4/c1-46-38(32-18-22-34(23-19-32)44-42(52)37-15-9-25-48(37)40(50)27-30-12-6-3-7-13-30)28-35(45-46)31-16-20-33(21-17-31)43-41(51)36-14-8-24-47(36)39(49)26-29-10-4-2-5-11-29/h2-7,10-13,16-23,28,36-37H,8-9,14-15,24-27H2,1H3,(H,43,51)(H,44,52)
InChIKeyJKYZMRPDAOZGDB-UHFFFAOYSA-N
XLogP6.10
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.84
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(2-phenylacetyl)-N-[4-[3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 53303349
(2S)-1-(2-phenylacetyl)-N-[4-[4-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1H-triazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 53303216
(2S)-N-[4-[1-methyl-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-3-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58533055
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-1,3-diphenylpyrazole-5-carboxamide
CID 25162396
(2S)-1-(2-phenylacetyl)-N-[4-[3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 71520789
N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-3-(2-phenylacetyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 86292750
N-[[(3S,5S)-3-(3-aminopropyl)-1-(2,2-diphenylethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 57854276
(2S,4R)-1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 167188516
(2S,4R)-1-[2-(1,5-dimethylpyrazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 167188517
(2S,4R)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 169551235
1-methyl-N-[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-phenylpyrazole-5-carboxamide
CID 155515150
N-[(2S)-1-[4-(dimethylcarbamoyl)anilino]-1-oxo-3,3-diphenylpropan-2-yl]-2-methylpyrazole-3-carboxamide
CID 168293121

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-methyl-3-[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[4-[1-methyl-3-[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (CID 76815337) is N-[4-[1-methyl-3-[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-[1-methyl-3-[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-[1-methyl-3-[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is Cn1nc(-c2ccc(NC(=O)C3CCCN3C(=O)Cc3ccccc3)cc2)cc1-c1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)cc1.
What is the InChIKey of N-[4-[1-methyl-3-[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is JKYZMRPDAOZGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N6O4/c1-46-38(32-18-22-34(23-19-32)44-42(52)37-15-9-25-48(37)40(50)27-30-12-6-3-7-13-30)28-35(45-46)31-16-20-33(21-17-31)43-41(51)36-14-8-24-47(36)39(49)26-29-10-4-2-5-11-29/h2-7,10-13,16-23,28,36-37H,8-9,14-15,24-27H2,1H3,(H,43,51)(H,44,52).
What are the key properties of N-[4-[1-methyl-3-[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
N-[4-[1-methyl-3-[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 694.84 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-methyl-3-[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 76815337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).