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

C24H27ClFN5O3 — CID 171627875

IUPAC(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@@H](O)C(=O)N[C@@H]1CN(C(=O)c2nccn3cncc23)CC[C@H]1c1cc(F)cc(Cl)c1
InChIInChI=1S/C24H27ClFN5O3/c1-24(2,3)21(32)22(33)29-18-12-30(6-4-17(18)14-8-15(25)10-16(26)9-14)23(34)20-19-11-27-13-31(19)7-5-28-20/h5,7-11,13,17-18,21,32H,4,6,12H2,1-3H3,(H,29,33)/t17-,18+,21-/m0/s1
InChIKeyMTNMPMPVJICYNK-UEXGIBASSA-N
MW487.96 g/mol
LogP3.04
Rot. Bonds4

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

(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide (PubChem CID 171627875) has the molecular formula C24H27ClFN5O3 and a molecular weight of 487.96 g/mol. Its IUPAC name is (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-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]pyrazine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide
PubChem CID171627875
Molecular FormulaC24H27ClFN5O3
Molecular Weight487.96 g/mol
Exact Mass487.18
IUPAC Name(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@@H](O)C(=O)N[C@@H]1CN(C(=O)c2nccn3cncc23)CC[C@H]1c1cc(F)cc(Cl)c1
InChIInChI=1S/C24H27ClFN5O3/c1-24(2,3)21(32)22(33)29-18-12-30(6-4-17(18)14-8-15(25)10-16(26)9-14)23(34)20-19-11-27-13-31(19)7-5-28-20/h5,7-11,13,17-18,21,32H,4,6,12H2,1-3H3,(H,29,33)/t17-,18+,21-/m0/s1
InChIKeyMTNMPMPVJICYNK-UEXGIBASSA-N
XLogP3.04
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]pyrazine-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]pyrazine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide (CID 171627875) is (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-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]pyrazine-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]pyrazine-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)c2nccn3cncc23)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]pyrazine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide?
The InChIKey is MTNMPMPVJICYNK-UEXGIBASSA-N. The full InChI is InChI=1S/C24H27ClFN5O3/c1-24(2,3)21(32)22(33)29-18-12-30(6-4-17(18)14-8-15(25)10-16(26)9-14)23(34)20-19-11-27-13-31(19)7-5-28-20/h5,7-11,13,17-18,21,32H,4,6,12H2,1-3H3,(H,29,33)/t17-,18+,21-/m0/s1.
What are the key properties of (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide?
(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide has a molecular weight of 487.96 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]pyrazine-8-carbonyl)piperidin-3-yl]-2-hydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 171627875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).