4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[6,7-difluoro-1-(4-hydroxyoxan-3-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile

C28H25F3N6O3S — CID 174169602

About 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[6,7-difluoro-1-(4-hydroxyoxan-3-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile

4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[6,7-difluoro-1-(4-hydroxyoxan-3-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174169602) has the molecular formula C28H25F3N6O3S and a molecular weight of 582.61 g/mol. Its IUPAC name is 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[6,7-difluoro-1-(4-hydroxyoxan-3-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[6,7-difluoro-1-(4-hydroxyoxan-3-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
• PubChem CID: 174169602
• Molecular Formula: C28H25F3N6O3S
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.17
• IUPAC Name: 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[6,7-difluoro-1-(4-hydroxyoxan-3-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
• SMILES: N#Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)sc2-c2cc3nnn(C4COCCC4O)c3c(F)c2F)cc1F
• InChI: InChI=1S/C28H25F3N6O3S/c29-19-8-14(3-4-15(19)11-32)17-10-23(28(39)36-6-1-2-16(33)12-36)41-27(17)18-9-20-26(25(31)24(18)30)37(35-34-20)21-13-40-7-5-22(21)38/h3-4,8-10,16,21-22,38H,1-2,5-7,12-13,33H2/t16-,21?,22?/m1/s1
• InChIKey: ZJUXGBHTFCVSGK-NYYVNYEXSA-N
• XLogP: 4.00
• TPSA: 130.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[6,7-difluoro-1-(4-hydroxyoxan-3-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[6,7-difluoro-1-(4-hydroxyoxan-3-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile (CID 174169602) is 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[6,7-difluoro-1-(4-hydroxyoxan-3-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[6,7-difluoro-1-(4-hydroxyoxan-3-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[6,7-difluoro-1-(4-hydroxyoxan-3-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(C(=O)N3CCC[C@@H](N)C3)sc2-c2cc3nnn(C4COCCC4O)c3c(F)c2F)cc1F.

What is the InChIKey of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[6,7-difluoro-1-(4-hydroxyoxan-3-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The InChIKey is ZJUXGBHTFCVSGK-NYYVNYEXSA-N. The full InChI is InChI=1S/C28H25F3N6O3S/c29-19-8-14(3-4-15(19)11-32)17-10-23(28(39)36-6-1-2-16(33)12-36)41-27(17)18-9-20-26(25(31)24(18)30)37(35-34-20)21-13-40-7-5-22(21)38/h3-4,8-10,16,21-22,38H,1-2,5-7,12-13,33H2/t16-,21?,22?/m1/s1.

What are the key properties of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[6,7-difluoro-1-(4-hydroxyoxan-3-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[6,7-difluoro-1-(4-hydroxyoxan-3-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 582.61 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[6,7-difluoro-1-(4-hydroxyoxan-3-yl)benzotriazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174169602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).