1-[4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-cyanophenyl)phenyl]phenyl]-N-phenylcyclopropane-1-carboxamide

C34H30N4O2 — CID 135339609

IUPAC1-[4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-cyanophenyl)phenyl]phenyl]-N-phenylcyclopropane-1-carboxamide
SMILESN#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2ccc(C3(C(=O)Nc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C34H30N4O2/c35-21-23-6-8-25(9-7-23)31-20-26(32(39)38-19-16-28(36)22-38)12-15-30(31)24-10-13-27(14-11-24)34(17-18-34)33(40)37-29-4-2-1-3-5-29/h1-15,20,28H,16-19,22,36H2,(H,37,40)/t28-/m0/s1
InChIKeyZDKBZXGHVFQTLV-NDEPHWFRSA-N
MW526.64 g/mol
LogP5.74
Rot. Bonds6

About 1-[4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-cyanophenyl)phenyl]phenyl]-N-phenylcyclopropane-1-carboxamide

1-[4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-cyanophenyl)phenyl]phenyl]-N-phenylcyclopropane-1-carboxamide (PubChem CID 135339609) has the molecular formula C34H30N4O2 and a molecular weight of 526.64 g/mol. Its IUPAC name is 1-[4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-cyanophenyl)phenyl]phenyl]-N-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-cyanophenyl)phenyl]phenyl]-N-phenylcyclopropane-1-carboxamide
PubChem CID135339609
Molecular FormulaC34H30N4O2
Molecular Weight526.64 g/mol
Exact Mass526.24
IUPAC Name1-[4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-cyanophenyl)phenyl]phenyl]-N-phenylcyclopropane-1-carboxamide
SMILESN#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2ccc(C3(C(=O)Nc4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C34H30N4O2/c35-21-23-6-8-25(9-7-23)31-20-26(32(39)38-19-16-28(36)22-38)12-15-30(31)24-10-13-27(14-11-24)34(17-18-34)33(40)37-29-4-2-1-3-5-29/h1-15,20,28H,16-19,22,36H2,(H,37,40)/t28-/m0/s1
InChIKeyZDKBZXGHVFQTLV-NDEPHWFRSA-N
XLogP5.74
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide
CID 113282408
1-(4-chlorophenyl)-N-(4-cyanophenyl)cyclopropane-1-carboxamide
CID 26289781
[1-[(3S)-1-[4-(2-chloro-4-methylphenyl)-3-(4-cyanophenyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-2-yl]carbamic acid
CID 175436352
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methyl-2,3-dihydroindol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339701
[(3S)-3-aminopyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone;hydrochloride
CID 119934201
1-(4-cyanobenzoyl)-N-phenylpiperidine-3-carboxamide
CID 46657993
(3R)-3-amino-N-phenylpyrrolidine-1-carboxamide
CID 94340040
N-(4-cyanophenyl)-1-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 78816005
4-[5-(2,6-diazaspiro[3.4]octane-6-carbonyl)-2-(4-methylphenyl)phenyl]benzonitrile
CID 135339632
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile;(Z)-but-2-enedioic acid
CID 175819672
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339815
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339636

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-cyanophenyl)phenyl]phenyl]-N-phenylcyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-cyanophenyl)phenyl]phenyl]-N-phenylcyclopropane-1-carboxamide (CID 135339609) is 1-[4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-cyanophenyl)phenyl]phenyl]-N-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-cyanophenyl)phenyl]phenyl]-N-phenylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-cyanophenyl)phenyl]phenyl]-N-phenylcyclopropane-1-carboxamide is N#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2ccc(C3(C(=O)Nc4ccccc4)CC3)cc2)cc1.
What is the InChIKey of 1-[4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-cyanophenyl)phenyl]phenyl]-N-phenylcyclopropane-1-carboxamide?
The InChIKey is ZDKBZXGHVFQTLV-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H30N4O2/c35-21-23-6-8-25(9-7-23)31-20-26(32(39)38-19-16-28(36)22-38)12-15-30(31)24-10-13-27(14-11-24)34(17-18-34)33(40)37-29-4-2-1-3-5-29/h1-15,20,28H,16-19,22,36H2,(H,37,40)/t28-/m0/s1.
What are the key properties of 1-[4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-cyanophenyl)phenyl]phenyl]-N-phenylcyclopropane-1-carboxamide?
1-[4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-cyanophenyl)phenyl]phenyl]-N-phenylcyclopropane-1-carboxamide has a molecular weight of 526.64 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(4-cyanophenyl)phenyl]phenyl]-N-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 135339609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).