4-[4-[(3S)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile

C24H23F2N5O2 — CID 118626669

IUPAC4-[4-[(3S)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CCC[C@H](N)C3)c2C)cc1F
InChIInChI=1S/C24H23F2N5O2/c1-14-22(24(32)30-9-3-4-17(28)13-30)29-23(15-5-6-16(12-27)19(25)10-15)31(14)18-7-8-21(33-2)20(26)11-18/h5-8,10-11,17H,3-4,9,13,28H2,1-2H3/t17-/m0/s1
InChIKeyLBOJAYFPTSAUOO-KRWDZBQOSA-N
MW451.48 g/mol
LogP3.57
Rot. Bonds4

About 4-[4-[(3S)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile

4-[4-[(3S)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile (PubChem CID 118626669) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 4-[4-[(3S)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[(3S)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile
PubChem CID118626669
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name4-[4-[(3S)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CCC[C@H](N)C3)c2C)cc1F
InChIInChI=1S/C24H23F2N5O2/c1-14-22(24(32)30-9-3-4-17(28)13-30)29-23(15-5-6-16(12-27)19(25)10-15)31(14)18-7-8-21(33-2)20(26)11-18/h5-8,10-11,17H,3-4,9,13,28H2,1-2H3/t17-/m0/s1
InChIKeyLBOJAYFPTSAUOO-KRWDZBQOSA-N
XLogP3.57
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[(3S)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile (CID 118626669) is 4-[4-[(3S)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[(3S)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[(3S)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile is COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CCC[C@H](N)C3)c2C)cc1F.
What is the InChIKey of 4-[4-[(3S)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile?
The InChIKey is LBOJAYFPTSAUOO-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-14-22(24(32)30-9-3-4-17(28)13-30)29-23(15-5-6-16(12-27)19(25)10-15)31(14)18-7-8-21(33-2)20(26)11-18/h5-8,10-11,17H,3-4,9,13,28H2,1-2H3/t17-/m0/s1.
What are the key properties of 4-[4-[(3S)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile?
4-[4-[(3S)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile has a molecular weight of 451.48 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S)-3-aminopiperidine-1-carbonyl]-1-(3-fluoro-4-methoxyphenyl)-5-methylimidazol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118626669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).