4-[3-[(3R)-3-aminoazepane-1-carbonyl]-1-(2-fluoro-4-piperidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile

C28H30F2N6O — CID 142544585

IUPAC4-[3-[(3R)-3-aminoazepane-1-carbonyl]-1-(2-fluoro-4-piperidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CCCC[C@@H](N)C3)nn2-c2ccc(N3CCCCC3)cc2F)cc1F
InChIInChI=1S/C28H30F2N6O/c29-23-14-19(7-8-20(23)17-31)27-16-25(28(37)35-13-5-2-6-21(32)18-35)33-36(27)26-10-9-22(15-24(26)30)34-11-3-1-4-12-34/h7-10,14-16,21H,1-6,11-13,18,32H2/t21-/m1/s1
InChIKeyVBEDZJBSHNHQBH-OAQYLSRUSA-N
MW504.59 g/mol
LogP4.63
Rot. Bonds4

About 4-[3-[(3R)-3-aminoazepane-1-carbonyl]-1-(2-fluoro-4-piperidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile

4-[3-[(3R)-3-aminoazepane-1-carbonyl]-1-(2-fluoro-4-piperidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile (PubChem CID 142544585) has the molecular formula C28H30F2N6O and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-[3-[(3R)-3-aminoazepane-1-carbonyl]-1-(2-fluoro-4-piperidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[(3R)-3-aminoazepane-1-carbonyl]-1-(2-fluoro-4-piperidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile
PubChem CID142544585
Molecular FormulaC28H30F2N6O
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name4-[3-[(3R)-3-aminoazepane-1-carbonyl]-1-(2-fluoro-4-piperidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CCCC[C@@H](N)C3)nn2-c2ccc(N3CCCCC3)cc2F)cc1F
InChIInChI=1S/C28H30F2N6O/c29-23-14-19(7-8-20(23)17-31)27-16-25(28(37)35-13-5-2-6-21(32)18-35)33-36(27)26-10-9-22(15-24(26)30)34-11-3-1-4-12-34/h7-10,14-16,21H,1-6,11-13,18,32H2/t21-/m1/s1
InChIKeyVBEDZJBSHNHQBH-OAQYLSRUSA-N
XLogP4.63
TPSA91.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]benzonitrile
CID 142544607
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile
CID 138489305
4-[3-(3-aminopiperidine-1-carbonyl)-1-(4-cyclopropyl-2-fluorophenyl)pyrazol-5-yl]-2-fluorobenzonitrile
CID 155483792
2-fluoro-4-[2-[2-fluoro-4-(3-methylpiperidin-1-yl)phenyl]-5-methylpyrazol-3-yl]benzonitrile
CID 138489455
4-[1-[4-[(3S)-3-chloropyrrolidin-1-yl]-2,6-difluorophenyl]-3-[(3R)-3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]-2-fluorobenzonitrile
CID 155762390
4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
CID 138473561
4-[3-(3-aminopiperidine-1-carbonyl)-1-quinolin-6-ylpyrazol-5-yl]benzonitrile
CID 175014991
4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(2-fluoro-4-piperidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154698672
4-[7-(3-aminopiperidin-1-yl)-3-(2-fluoro-4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154665635
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile
CID 138745385
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-4-fluoro-5-(2-methylindazol-5-yl)pyrazol-1-yl]-2-fluorobenzonitrile
CID 122629362
4-[3-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
CID 142544570

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-3-aminoazepane-1-carbonyl]-1-(2-fluoro-4-piperidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[3-[(3R)-3-aminoazepane-1-carbonyl]-1-(2-fluoro-4-piperidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile (CID 142544585) is 4-[3-[(3R)-3-aminoazepane-1-carbonyl]-1-(2-fluoro-4-piperidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3-[(3R)-3-aminoazepane-1-carbonyl]-1-(2-fluoro-4-piperidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[3-[(3R)-3-aminoazepane-1-carbonyl]-1-(2-fluoro-4-piperidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(C(=O)N3CCCC[C@@H](N)C3)nn2-c2ccc(N3CCCCC3)cc2F)cc1F.
What is the InChIKey of 4-[3-[(3R)-3-aminoazepane-1-carbonyl]-1-(2-fluoro-4-piperidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile?
The InChIKey is VBEDZJBSHNHQBH-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H30F2N6O/c29-23-14-19(7-8-20(23)17-31)27-16-25(28(37)35-13-5-2-6-21(32)18-35)33-36(27)26-10-9-22(15-24(26)30)34-11-3-1-4-12-34/h7-10,14-16,21H,1-6,11-13,18,32H2/t21-/m1/s1.
What are the key properties of 4-[3-[(3R)-3-aminoazepane-1-carbonyl]-1-(2-fluoro-4-piperidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile?
4-[3-[(3R)-3-aminoazepane-1-carbonyl]-1-(2-fluoro-4-piperidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile has a molecular weight of 504.59 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R)-3-aminoazepane-1-carbonyl]-1-(2-fluoro-4-piperidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 142544585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).