(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C25H25ClF4N6O3 — CID 171628044

IUPAC(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(C)[C@@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]1CN(C(=O)c2nccn3cncc23)CC[C@H]1c1cc(F)cc(Cl)c1
InChIInChI=1S/C25H25ClF4N6O3/c1-13(2)20(34-24(39)25(28,29)30)22(37)33-18-11-35(5-3-17(18)14-7-15(26)9-16(27)8-14)23(38)21-19-10-31-12-36(19)6-4-32-21/h4,6-10,12-13,17-18,20H,3,5,11H2,1-2H3,(H,33,37)(H,34,39)/t17-,18+,20+/m0/s1
InChIKeyQWGFGFHPPZJYJC-NLWGTHIKSA-N
MW568.96 g/mol
LogP3.34
Rot. Bonds6

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

(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 171628044) has the molecular formula C25H25ClF4N6O3 and a molecular weight of 568.96 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]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID171628044
Molecular FormulaC25H25ClF4N6O3
Molecular Weight568.96 g/mol
Exact Mass568.16
IUPAC Name(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC(C)[C@@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]1CN(C(=O)c2nccn3cncc23)CC[C@H]1c1cc(F)cc(Cl)c1
InChIInChI=1S/C25H25ClF4N6O3/c1-13(2)20(34-24(39)25(28,29)30)22(37)33-18-11-35(5-3-17(18)14-7-15(26)9-16(27)8-14)23(38)21-19-10-31-12-36(19)6-4-32-21/h4,6-10,12-13,17-18,20H,3,5,11H2,1-2H3,(H,33,37)(H,34,39)/t17-,18+,20+/m0/s1
InChIKeyQWGFGFHPPZJYJC-NLWGTHIKSA-N
XLogP3.34
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.96
LogP ≤ 53.34
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]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 171628044) is (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
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]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for (2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is CC(C)[C@@H](NC(=O)C(F)(F)F)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]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is QWGFGFHPPZJYJC-NLWGTHIKSA-N. The full InChI is InChI=1S/C25H25ClF4N6O3/c1-13(2)20(34-24(39)25(28,29)30)22(37)33-18-11-35(5-3-17(18)14-7-15(26)9-16(27)8-14)23(38)21-19-10-31-12-36(19)6-4-32-21/h4,6-10,12-13,17-18,20H,3,5,11H2,1-2H3,(H,33,37)(H,34,39)/t17-,18+,20+/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]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
(2R)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyrazine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 568.96 g/mol, XLogP of 3.34, 6 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]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 171628044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).