N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-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

C27H30F2N8O2 — CID 59722734

About N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-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)-6-(2,3-difluorophenyl)-3-ethyl-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 59722734) has the molecular formula C27H30F2N8O2 and a molecular weight of 536.59 g/mol. Its IUPAC name is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-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 Name: N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-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: 59722734
• Molecular Formula: C27H30F2N8O2
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.25
• IUPAC Name: N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-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
• SMILES: CCc1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
• InChI: InChI=1S/C27H30F2N8O2/c1-2-22-33-34-25-20(9-8-16(15-36(22)25)18-5-3-6-19(28)23(18)29)31-26(38)35-13-10-17(11-14-35)37-21-7-4-12-30-24(21)32-27(37)39/h3-7,12,16-17,20H,2,8-11,13-15H2,1H3,(H,31,38)(H,30,32,39)/t16-,20-/m1/s1
• InChIKey: RXCRYIRZVBXZIM-OXQOHEQNSA-N
• XLogP: 3.82
• TPSA: 113.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-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)-6-(2,3-difluorophenyl)-3-ethyl-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 59722734) is N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-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)-6-(2,3-difluorophenyl)-3-ethyl-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)-6-(2,3-difluorophenyl)-3-ethyl-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 CCc1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.

What is the InChIKey of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-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 RXCRYIRZVBXZIM-OXQOHEQNSA-N. The full InChI is InChI=1S/C27H30F2N8O2/c1-2-22-33-34-25-20(9-8-16(15-36(22)25)18-5-3-6-19(28)23(18)29)31-26(38)35-13-10-17(11-14-35)37-21-7-4-12-30-24(21)32-27(37)39/h3-7,12,16-17,20H,2,8-11,13-15H2,1H3,(H,31,38)(H,30,32,39)/t16-,20-/m1/s1.

What are the key properties of N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-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)-6-(2,3-difluorophenyl)-3-ethyl-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 536.59 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-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 59722734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).