4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile

C26H20F2N4O2 — CID 135339807

IUPAC4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile
SMILESCc1noc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc12
InChIInChI=1S/C26H20F2N4O2/c1-14-20-10-24(28)22(11-25(20)34-31-14)19-5-4-16(26(33)32-7-6-18(30)13-32)8-21(19)15-2-3-17(12-29)23(27)9-15/h2-5,8-11,18H,6-7,13,30H2,1H3/t18-/m0/s1
InChIKeyKZPKLWKUEKPZKI-SFHVURJKSA-N
MW458.47 g/mol
LogP4.79
Rot. Bonds3

About 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339807) has the molecular formula C26H20F2N4O2 and a molecular weight of 458.47 g/mol. Its IUPAC name is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile
PubChem CID135339807
Molecular FormulaC26H20F2N4O2
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile
SMILESCc1noc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc12
InChIInChI=1S/C26H20F2N4O2/c1-14-20-10-24(28)22(11-25(20)34-31-14)19-5-4-16(26(33)32-7-6-18(30)13-32)8-21(19)15-2-3-17(12-29)23(27)9-15/h2-5,8-11,18H,6-7,13,30H2,1H3/t18-/m0/s1
InChIKeyKZPKLWKUEKPZKI-SFHVURJKSA-N
XLogP4.79
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-4-methyl-3-(3-(piperidin-4-yl)benzo[d]isoxazol-6-yl)benzamide
CID 9864418
US10723742, Example 229
CID 135339381
US10723742, Example 179
CID 135339591
US10723742, Example 202
CID 146470469
5-[3-(2,4-difluorophenyl)-4-methyl-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one
CID 118727337
N-[4-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]acetamide
CID 25205753
(2S,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139323
N-cyclopropyl-4-methyl-3-(3-methylbenzo[d]isoxazol-5-yl)benzamide
CID 44580692
5-[3-(2,4-difluorophenyl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one
CID 118727342
5-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-2-propan-2-yl-3H-isoindol-1-one
CID 118727345
5-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-fluorophenyl)-2-methyl-3H-isoindol-1-one
CID 134807316
N-Cyclopropyl-3-fluoro-4-methyl-5-{3-[4-(methyloxy)phenyl]-1,2-benzisoxazol-6-yl}benzamide
CID 11538929

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile (CID 135339807) is 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile is Cc1noc2cc(-c3ccc(C(=O)N4CC[C@H](N)C4)cc3-c3ccc(C#N)c(F)c3)c(F)cc12.
What is the InChIKey of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is KZPKLWKUEKPZKI-SFHVURJKSA-N. The full InChI is InChI=1S/C26H20F2N4O2/c1-14-20-10-24(28)22(11-25(20)34-31-14)19-5-4-16(26(33)32-7-6-18(30)13-32)8-21(19)15-2-3-17(12-29)23(27)9-15/h2-5,8-11,18H,6-7,13,30H2,1H3/t18-/m0/s1.
What are the key properties of 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile?
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 458.47 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(5-fluoro-3-methyl-1,2-benzoxazol-6-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).