4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]benzonitrile

C27H27N3O2 — CID 135339458

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2ccc(CCCO)cc2)cc1
InChIInChI=1S/C27H27N3O2/c28-17-20-5-9-22(10-6-20)26-16-23(27(32)30-14-13-24(29)18-30)11-12-25(26)21-7-3-19(4-8-21)2-1-15-31/h3-12,16,24,31H,1-2,13-15,18,29H2/t24-/m0/s1
InChIKeyLKRKFEVDRCZNJU-DEOSSOPVSA-N
MW425.53 g/mol
LogP3.99
Rot. Bonds6

About 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]benzonitrile

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]benzonitrile (PubChem CID 135339458) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]benzonitrile
PubChem CID135339458
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2ccc(CCCO)cc2)cc1
InChIInChI=1S/C27H27N3O2/c28-17-20-5-9-22(10-6-20)26-16-23(27(32)30-14-13-24(29)18-30)11-12-25(26)21-7-3-19(4-8-21)2-1-15-31/h3-12,16,24,31H,1-2,13-15,18,29H2/t24-/m0/s1
InChIKeyLKRKFEVDRCZNJU-DEOSSOPVSA-N
XLogP3.99
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

US10723742, Example 143
CID 135339349
US10723742, Example 28
CID 135339419
US10723742, Example 22
CID 135339512
US10723742, Example 166
CID 135339830
US11510915, Example 155
CID 166594674
2''''-Formyl-biphenyl-4-carboxylic acid (1-benzyl-pyrrolidin-3-yl)-amide
CID 44394599
4''''-Formyl-biphenyl-4-carboxylic acid (1-benzyl-pyrrolidin-3-yl)-amide
CID 44394675
1-N-[(2S,3R)-4-[2-(4-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 71520672
1-N-[(2S,3R)-4-[2-(3-cyanophenyl)propan-2-ylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 71520673
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide
CID 71520965
3-((R)-2-((R)-1-hydroxy-2-(2-methyl-1-(naphthalen-2-yl)propan-2-ylamino)ethyl)pyrrolidine-1-carbonyl)benzonitrile
CID 44405850
US10723742, Example 37
CID 135339350

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]benzonitrile (CID 135339458) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]benzonitrile is N#Cc1ccc(-c2cc(C(=O)N3CC[C@H](N)C3)ccc2-c2ccc(CCCO)cc2)cc1.
What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]benzonitrile?
The InChIKey is LKRKFEVDRCZNJU-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N3O2/c28-17-20-5-9-22(10-6-20)26-16-23(27(32)30-14-13-24(29)18-30)11-12-25(26)21-7-3-19(4-8-21)2-1-15-31/h3-12,16,24,31H,1-2,13-15,18,29H2/t24-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]benzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]benzonitrile has a molecular weight of 425.53 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 135339458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).