(2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-5-carbonyl)piperidin-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide

C24H22ClF4N5O3 — CID 171628206

About (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-5-carbonyl)piperidin-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide

(2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-5-carbonyl)piperidin-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 171628206) has the molecular formula C24H22ClF4N5O3 and a molecular weight of 539.92 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-5-carbonyl)piperidin-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-5-carbonyl)piperidin-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
• PubChem CID: 171628206
• Molecular Formula: C24H22ClF4N5O3
• Molecular Weight: 539.92 g/mol
• Exact Mass: 539.13
• IUPAC Name: (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-5-carbonyl)piperidin-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
• SMILES: C[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]1CN(C(=O)c2cccc3cncn23)CC[C@H]1c1cc(F)cc(Cl)c1
• InChI: InChI=1S/C24H22ClF4N5O3/c1-13(31-23(37)24(27,28)29)21(35)32-19-11-33(6-5-18(19)14-7-15(25)9-16(26)8-14)22(36)20-4-2-3-17-10-30-12-34(17)20/h2-4,7-10,12-13,18-19H,5-6,11H2,1H3,(H,31,37)(H,32,35)/t13-,18-,19+/m0/s1
• InChIKey: ASHVXHRTOBQKSB-FASAQXTFSA-N
• XLogP: 3.31
• TPSA: 95.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.92
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-5-carbonyl)piperidin-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?

The IUPAC name of (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-5-carbonyl)piperidin-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 171628206) is (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-5-carbonyl)piperidin-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

What is the SMILES notation for (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-5-carbonyl)piperidin-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?

The canonical SMILES for (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-5-carbonyl)piperidin-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide is C[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]1CN(C(=O)c2cccc3cncn23)CC[C@H]1c1cc(F)cc(Cl)c1.

What is the InChIKey of (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-5-carbonyl)piperidin-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?

The InChIKey is ASHVXHRTOBQKSB-FASAQXTFSA-N. The full InChI is InChI=1S/C24H22ClF4N5O3/c1-13(31-23(37)24(27,28)29)21(35)32-19-11-33(6-5-18(19)14-7-15(25)9-16(26)8-14)22(36)20-4-2-3-17-10-30-12-34(17)20/h2-4,7-10,12-13,18-19H,5-6,11H2,1H3,(H,31,37)(H,32,35)/t13-,18-,19+/m0/s1.

What are the key properties of (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-5-carbonyl)piperidin-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide?

(2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-5-carbonyl)piperidin-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 539.92 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-5-carbonyl)piperidin-3-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 171628206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).