N-[(6S,9R)-3-cyclopropyl-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

C28H30F2N8O2 — CID 54582783

IUPACN-[(6S,9R)-3-cyclopropyl-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(C3CC3)nnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C28H30F2N8O2/c29-20-4-1-3-19(23(20)30)17-8-9-21(26-35-34-25(16-6-7-16)37(26)15-17)32-27(39)36-13-10-18(11-14-36)38-22-5-2-12-31-24(22)33-28(38)40/h1-5,12,16-18,21H,6-11,13-15H2,(H,32,39)(H,31,33,40)/t17-,21-/m1/s1
InChIKeyBDDIHNANOYWTHE-DYESRHJHSA-N
MW548.60 g/mol
LogP4.14
Rot. Bonds4

About N-[(6S,9R)-3-cyclopropyl-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

N-[(6S,9R)-3-cyclopropyl-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 54582783) has the molecular formula C28H30F2N8O2 and a molecular weight of 548.60 g/mol. Its IUPAC name is N-[(6S,9R)-3-cyclopropyl-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(6S,9R)-3-cyclopropyl-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
PubChem CID54582783
Molecular FormulaC28H30F2N8O2
Molecular Weight548.60 g/mol
Exact Mass548.25
IUPAC NameN-[(6S,9R)-3-cyclopropyl-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(C3CC3)nnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C28H30F2N8O2/c29-20-4-1-3-19(23(20)30)17-8-9-21(26-35-34-25(16-6-7-16)37(26)15-17)32-27(39)36-13-10-18(11-14-36)38-22-5-2-12-31-24(22)33-28(38)40/h1-5,12,16-18,21H,6-11,13-15H2,(H,32,39)(H,31,33,40)/t17-,21-/m1/s1
InChIKeyBDDIHNANOYWTHE-DYESRHJHSA-N
XLogP4.14
TPSA113.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(6S,9R)-3-cyclopropyl-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6S,9R)-3-cyclopropyl-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(6S,9R)-3-cyclopropyl-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 54582783) is N-[(6S,9R)-3-cyclopropyl-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(6S,9R)-3-cyclopropyl-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(6S,9R)-3-cyclopropyl-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)Cn2c(C3CC3)nnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of N-[(6S,9R)-3-cyclopropyl-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The InChIKey is BDDIHNANOYWTHE-DYESRHJHSA-N. The full InChI is InChI=1S/C28H30F2N8O2/c29-20-4-1-3-19(23(20)30)17-8-9-21(26-35-34-25(16-6-7-16)37(26)15-17)32-27(39)36-13-10-18(11-14-36)38-22-5-2-12-31-24(22)33-28(38)40/h1-5,12,16-18,21H,6-11,13-15H2,(H,32,39)(H,31,33,40)/t17-,21-/m1/s1.
What are the key properties of N-[(6S,9R)-3-cyclopropyl-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
N-[(6S,9R)-3-cyclopropyl-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 548.60 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R)-3-cyclopropyl-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 54582783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).