(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide

C25H28ClFN4O3 — CID 171627921

IUPAC(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@@H](O)C(=O)N[C@@H]1CN(C(=O)c2cccn3cncc23)CC[C@H]1c1cc(F)cc(Cl)c1
InChIInChI=1S/C25H28ClFN4O3/c1-25(2,3)22(32)23(33)29-20-13-30(8-6-18(20)15-9-16(26)11-17(27)10-15)24(34)19-5-4-7-31-14-28-12-21(19)31/h4-5,7,9-12,14,18,20,22,32H,6,8,13H2,1-3H3,(H,29,33)/t18-,20+,22-/m0/s1
InChIKeyLIJNIYOYZUXWBO-DWLFOUALSA-N
MW486.98 g/mol
LogP3.65
Rot. Bonds4

About (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide

(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide (PubChem CID 171627921) has the molecular formula C25H28ClFN4O3 and a molecular weight of 486.98 g/mol. Its IUPAC name is (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide
PubChem CID171627921
Molecular FormulaC25H28ClFN4O3
Molecular Weight486.98 g/mol
Exact Mass486.18
IUPAC Name(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@@H](O)C(=O)N[C@@H]1CN(C(=O)c2cccn3cncc23)CC[C@H]1c1cc(F)cc(Cl)c1
InChIInChI=1S/C25H28ClFN4O3/c1-25(2,3)22(32)23(33)29-20-13-30(8-6-18(20)15-9-16(26)11-17(27)10-15)24(34)19-5-4-7-31-14-28-12-21(19)31/h4-5,7,9-12,14,18,20,22,32H,6,8,13H2,1-3H3,(H,29,33)/t18-,20+,22-/m0/s1
InChIKeyLIJNIYOYZUXWBO-DWLFOUALSA-N
XLogP3.65
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide?
The IUPAC name of (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide (CID 171627921) is (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide.
What is the SMILES notation for (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide?
The canonical SMILES for (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide is CC(C)(C)[C@@H](O)C(=O)N[C@@H]1CN(C(=O)c2cccn3cncc23)CC[C@H]1c1cc(F)cc(Cl)c1.
What is the InChIKey of (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide?
The InChIKey is LIJNIYOYZUXWBO-DWLFOUALSA-N. The full InChI is InChI=1S/C25H28ClFN4O3/c1-25(2,3)22(32)23(33)29-20-13-30(8-6-18(20)15-9-16(26)11-17(27)10-15)24(34)19-5-4-7-31-14-28-12-21(19)31/h4-5,7,9-12,14,18,20,22,32H,6,8,13H2,1-3H3,(H,29,33)/t18-,20+,22-/m0/s1.
What are the key properties of (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide?
(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide has a molecular weight of 486.98 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 171627921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).