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

C26H26ClF4N5O3 — CID 171627870

IUPAC(2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-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)c2cccn3cncc23)CC[C@H]1c1cc(F)cc(Cl)c1
InChIInChI=1S/C26H26ClF4N5O3/c1-14(2)22(34-25(39)26(29,30)31)23(37)33-20-12-35(7-5-18(20)15-8-16(27)10-17(28)9-15)24(38)19-4-3-6-36-13-32-11-21(19)36/h3-4,6,8-11,13-14,18,20,22H,5,7,12H2,1-2H3,(H,33,37)(H,34,39)/t18-,20+,22-/m0/s1
InChIKeyYTHWUBGYNUAXCR-DWLFOUALSA-N
MW567.97 g/mol
LogP3.94
Rot. Bonds6

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

(2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 171627870) has the molecular formula C26H26ClF4N5O3 and a molecular weight of 567.97 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID171627870
Molecular FormulaC26H26ClF4N5O3
Molecular Weight567.97 g/mol
Exact Mass567.17
IUPAC Name(2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-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)c2cccn3cncc23)CC[C@H]1c1cc(F)cc(Cl)c1
InChIInChI=1S/C26H26ClF4N5O3/c1-14(2)22(34-25(39)26(29,30)31)23(37)33-20-12-35(7-5-18(20)15-8-16(27)10-17(28)9-15)24(38)19-4-3-6-36-13-32-11-21(19)36/h3-4,6,8-11,13-14,18,20,22H,5,7,12H2,1-2H3,(H,33,37)(H,34,39)/t18-,20+,22-/m0/s1
InChIKeyYTHWUBGYNUAXCR-DWLFOUALSA-N
XLogP3.94
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.97
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 171627870) is (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-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)c2cccn3cncc23)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-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is YTHWUBGYNUAXCR-DWLFOUALSA-N. The full InChI is InChI=1S/C26H26ClF4N5O3/c1-14(2)22(34-25(39)26(29,30)31)23(37)33-20-12-35(7-5-18(20)15-8-16(27)10-17(28)9-15)24(38)19-4-3-6-36-13-32-11-21(19)36/h3-4,6,8-11,13-14,18,20,22H,5,7,12H2,1-2H3,(H,33,37)(H,34,39)/t18-,20+,22-/m0/s1.
What are the key properties of (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
(2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 567.97 g/mol, XLogP of 3.94, 6 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-8-carbonyl)piperidin-3-yl]-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 171627870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).