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

C27H26ClF4N5O3 — CID 171628074

IUPACN-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxamide
SMILESO=C(c1cccn2cncc12)N1CC[C@@H](c2cc(F)cc(Cl)c2)[C@H](NC(=O)C2(NC(=O)C(F)(F)F)CCCC2)C1
InChIInChI=1S/C27H26ClF4N5O3/c28-17-10-16(11-18(29)12-17)19-5-9-36(23(38)20-4-3-8-37-15-33-13-22(20)37)14-21(19)34-24(39)26(6-1-2-7-26)35-25(40)27(30,31)32/h3-4,8,10-13,15,19,21H,1-2,5-7,9,14H2,(H,34,39)(H,35,40)/t19-,21+/m0/s1
InChIKeyWIISMWMAOIFZCD-PZJWPPBQSA-N
MW579.98 g/mol
LogP4.23
Rot. Bonds5

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

N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxamide (PubChem CID 171628074) has the molecular formula C27H26ClF4N5O3 and a molecular weight of 579.98 g/mol. Its IUPAC name is N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxamide
PubChem CID171628074
Molecular FormulaC27H26ClF4N5O3
Molecular Weight579.98 g/mol
Exact Mass579.17
IUPAC NameN-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxamide
SMILESO=C(c1cccn2cncc12)N1CC[C@@H](c2cc(F)cc(Cl)c2)[C@H](NC(=O)C2(NC(=O)C(F)(F)F)CCCC2)C1
InChIInChI=1S/C27H26ClF4N5O3/c28-17-10-16(11-18(29)12-17)19-5-9-36(23(38)20-4-3-8-37-15-33-13-22(20)37)14-21(19)34-24(39)26(6-1-2-7-26)35-25(40)27(30,31)32/h3-4,8,10-13,15,19,21H,1-2,5-7,9,14H2,(H,34,39)(H,35,40)/t19-,21+/m0/s1
InChIKeyWIISMWMAOIFZCD-PZJWPPBQSA-N
XLogP4.23
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.98
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxamide?
The IUPAC name of N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxamide (CID 171628074) is N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxamide.
What is the SMILES notation for N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxamide?
The canonical SMILES for N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxamide is O=C(c1cccn2cncc12)N1CC[C@@H](c2cc(F)cc(Cl)c2)[C@H](NC(=O)C2(NC(=O)C(F)(F)F)CCCC2)C1.
What is the InChIKey of N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxamide?
The InChIKey is WIISMWMAOIFZCD-PZJWPPBQSA-N. The full InChI is InChI=1S/C27H26ClF4N5O3/c28-17-10-16(11-18(29)12-17)19-5-9-36(23(38)20-4-3-8-37-15-33-13-22(20)37)14-21(19)34-24(39)26(6-1-2-7-26)35-25(40)27(30,31)32/h3-4,8,10-13,15,19,21H,1-2,5-7,9,14H2,(H,34,39)(H,35,40)/t19-,21+/m0/s1.
What are the key properties of N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxamide?
N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxamide has a molecular weight of 579.98 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-1-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 171628074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).