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

C24H27F3N6O3S — CID 171627879

IUPAC(2R)-N-[(3S,4R)-1-(imidazo[1,5-a]pyridine-8-carbonyl)-4-(2-methyl-1,3-thiazol-4-yl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCc1nc([C@@H]2CCN(C(=O)c3cccn4cncc34)C[C@H]2NC(=O)[C@H](NC(=O)C(F)(F)F)C(C)C)cs1
InChIInChI=1S/C24H27F3N6O3S/c1-13(2)20(31-23(36)24(25,26)27)21(34)30-17-10-32(8-6-15(17)18-11-37-14(3)29-18)22(35)16-5-4-7-33-12-28-9-19(16)33/h4-5,7,9,11-13,15,17,20H,6,8,10H2,1-3H3,(H,30,34)(H,31,36)/t15-,17-,20-/m1/s1
InChIKeyRFXHYAJZAWQZPM-WRWLIDTKSA-N
MW536.58 g/mol
LogP2.92
Rot. Bonds6

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

(2R)-N-[(3S,4R)-1-(imidazo[1,5-a]pyridine-8-carbonyl)-4-(2-methyl-1,3-thiazol-4-yl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 171627879) has the molecular formula C24H27F3N6O3S and a molecular weight of 536.58 g/mol. Its IUPAC name is (2R)-N-[(3S,4R)-1-(imidazo[1,5-a]pyridine-8-carbonyl)-4-(2-methyl-1,3-thiazol-4-yl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(3S,4R)-1-(imidazo[1,5-a]pyridine-8-carbonyl)-4-(2-methyl-1,3-thiazol-4-yl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID171627879
Molecular FormulaC24H27F3N6O3S
Molecular Weight536.58 g/mol
Exact Mass536.18
IUPAC Name(2R)-N-[(3S,4R)-1-(imidazo[1,5-a]pyridine-8-carbonyl)-4-(2-methyl-1,3-thiazol-4-yl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCc1nc([C@@H]2CCN(C(=O)c3cccn4cncc34)C[C@H]2NC(=O)[C@H](NC(=O)C(F)(F)F)C(C)C)cs1
InChIInChI=1S/C24H27F3N6O3S/c1-13(2)20(31-23(36)24(25,26)27)21(34)30-17-10-32(8-6-15(17)18-11-37-14(3)29-18)22(35)16-5-4-7-33-12-28-9-19(16)33/h4-5,7,9,11-13,15,17,20H,6,8,10H2,1-3H3,(H,30,34)(H,31,36)/t15-,17-,20-/m1/s1
InChIKeyRFXHYAJZAWQZPM-WRWLIDTKSA-N
XLogP2.92
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.58
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,4R)-1-(imidazo[1,5-a]pyridine-8-carbonyl)-4-(2-methyl-1,3-thiazol-4-yl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of (2R)-N-[(3S,4R)-1-(imidazo[1,5-a]pyridine-8-carbonyl)-4-(2-methyl-1,3-thiazol-4-yl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 171627879) is (2R)-N-[(3S,4R)-1-(imidazo[1,5-a]pyridine-8-carbonyl)-4-(2-methyl-1,3-thiazol-4-yl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for (2R)-N-[(3S,4R)-1-(imidazo[1,5-a]pyridine-8-carbonyl)-4-(2-methyl-1,3-thiazol-4-yl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for (2R)-N-[(3S,4R)-1-(imidazo[1,5-a]pyridine-8-carbonyl)-4-(2-methyl-1,3-thiazol-4-yl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is Cc1nc([C@@H]2CCN(C(=O)c3cccn4cncc34)C[C@H]2NC(=O)[C@H](NC(=O)C(F)(F)F)C(C)C)cs1.
What is the InChIKey of (2R)-N-[(3S,4R)-1-(imidazo[1,5-a]pyridine-8-carbonyl)-4-(2-methyl-1,3-thiazol-4-yl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is RFXHYAJZAWQZPM-WRWLIDTKSA-N. The full InChI is InChI=1S/C24H27F3N6O3S/c1-13(2)20(31-23(36)24(25,26)27)21(34)30-17-10-32(8-6-15(17)18-11-37-14(3)29-18)22(35)16-5-4-7-33-12-28-9-19(16)33/h4-5,7,9,11-13,15,17,20H,6,8,10H2,1-3H3,(H,30,34)(H,31,36)/t15-,17-,20-/m1/s1.
What are the key properties of (2R)-N-[(3S,4R)-1-(imidazo[1,5-a]pyridine-8-carbonyl)-4-(2-methyl-1,3-thiazol-4-yl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
(2R)-N-[(3S,4R)-1-(imidazo[1,5-a]pyridine-8-carbonyl)-4-(2-methyl-1,3-thiazol-4-yl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 536.58 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S,4R)-1-(imidazo[1,5-a]pyridine-8-carbonyl)-4-(2-methyl-1,3-thiazol-4-yl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 171627879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).