(3R,6S)-3-[[4-[4-[3-[(3S,6R)-1-(cyclopropylmethylcarbamoyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-3-yl]-4,5-difluorophenyl]-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6-(2,3-difluorophenyl)-N-methylazepane-1-carboxamide

C55H66F4N14O6 — CID 143222315

About (3R,6S)-3-[[4-[4-[3-[(3S,6R)-1-(cyclopropylmethylcarbamoyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-3-yl]-4,5-difluorophenyl]-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6-(2,3-difluorophenyl)-N-methylazepane-1-carboxamide

(3R,6S)-3-[[4-[4-[3-[(3S,6R)-1-(cyclopropylmethylcarbamoyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-3-yl]-4,5-difluorophenyl]-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6-(2,3-difluorophenyl)-N-methylazepane-1-carboxamide (PubChem CID 143222315) has the molecular formula C55H66F4N14O6 and a molecular weight of 1095.22 g/mol. Its IUPAC name is (3R,6S)-3-[[4-[4-[3-[(3S,6R)-1-(cyclopropylmethylcarbamoyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-3-yl]-4,5-difluorophenyl]-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6-(2,3-difluorophenyl)-N-methylazepane-1-carboxamide.

Molecular Properties

• Compound Name: (3R,6S)-3-[[4-[4-[3-[(3S,6R)-1-(cyclopropylmethylcarbamoyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-3-yl]-4,5-difluorophenyl]-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6-(2,3-difluorophenyl)-N-methylazepane-1-carboxamide
• PubChem CID: 143222315
• Molecular Formula: C55H66F4N14O6
• Molecular Weight: 1095.22 g/mol
• Exact Mass: 1094.52
• IUPAC Name: (3R,6S)-3-[[4-[4-[3-[(3S,6R)-1-(cyclopropylmethylcarbamoyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-3-yl]-4,5-difluorophenyl]-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6-(2,3-difluorophenyl)-N-methylazepane-1-carboxamide
• SMILES: CNC(=O)N1C[C@H](NC(=O)N2CCC(n3c4c([nH]c3=O)N(c3cc(F)c(F)c([C@@H]5CC[C@@H](NC(=O)N6CCC(n7c(=O)[nH]c8ncccc87)CC6)CN(C(=O)NCC6CC6)C5)c3)CC=C4)CC2)CC[C@@H](c2cccc(F)c2F)C1
• InChI: InChI=1S/C55H66F4N14O6/c1-60-50(74)69-28-33(40-5-2-6-42(56)46(40)58)11-13-35(30-69)63-52(76)68-23-17-38(18-24-68)73-45-8-4-20-71(49(45)66-55(73)79)39-25-41(47(59)43(57)26-39)34-12-14-36(31-70(29-34)51(75)62-27-32-9-10-32)64-53(77)67-21-15-37(16-22-67)72-44-7-3-19-61-48(44)65-54(72)78/h2-8,19,25-26,32-38H,9-18,20-24,27-31H2,1H3,(H,60,74)(H,62,75)(H,63,76)(H,64,77)(H,66,79)(H,61,65,78)/t33-,34-,35-,36-/m1/s1
• InChIKey: FUGPQIFVQMWIMZ-MGXDLYCJSA-N
• XLogP: 6.58
• TPSA: 221.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.22
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-[[4-[4-[3-[(3S,6R)-1-(cyclopropylmethylcarbamoyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-3-yl]-4,5-difluorophenyl]-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6-(2,3-difluorophenyl)-N-methylazepane-1-carboxamide?

The IUPAC name of (3R,6S)-3-[[4-[4-[3-[(3S,6R)-1-(cyclopropylmethylcarbamoyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-3-yl]-4,5-difluorophenyl]-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6-(2,3-difluorophenyl)-N-methylazepane-1-carboxamide (CID 143222315) is (3R,6S)-3-[[4-[4-[3-[(3S,6R)-1-(cyclopropylmethylcarbamoyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-3-yl]-4,5-difluorophenyl]-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6-(2,3-difluorophenyl)-N-methylazepane-1-carboxamide.

What is the SMILES notation for (3R,6S)-3-[[4-[4-[3-[(3S,6R)-1-(cyclopropylmethylcarbamoyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-3-yl]-4,5-difluorophenyl]-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6-(2,3-difluorophenyl)-N-methylazepane-1-carboxamide?

The canonical SMILES for (3R,6S)-3-[[4-[4-[3-[(3S,6R)-1-(cyclopropylmethylcarbamoyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-3-yl]-4,5-difluorophenyl]-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6-(2,3-difluorophenyl)-N-methylazepane-1-carboxamide is CNC(=O)N1C[C@H](NC(=O)N2CCC(n3c4c([nH]c3=O)N(c3cc(F)c(F)c([C@@H]5CC[C@@H](NC(=O)N6CCC(n7c(=O)[nH]c8ncccc87)CC6)CN(C(=O)NCC6CC6)C5)c3)CC=C4)CC2)CC[C@@H](c2cccc(F)c2F)C1.

What is the InChIKey of (3R,6S)-3-[[4-[4-[3-[(3S,6R)-1-(cyclopropylmethylcarbamoyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-3-yl]-4,5-difluorophenyl]-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6-(2,3-difluorophenyl)-N-methylazepane-1-carboxamide?

The InChIKey is FUGPQIFVQMWIMZ-MGXDLYCJSA-N. The full InChI is InChI=1S/C55H66F4N14O6/c1-60-50(74)69-28-33(40-5-2-6-42(56)46(40)58)11-13-35(30-69)63-52(76)68-23-17-38(18-24-68)73-45-8-4-20-71(49(45)66-55(73)79)39-25-41(47(59)43(57)26-39)34-12-14-36(31-70(29-34)51(75)62-27-32-9-10-32)64-53(77)67-21-15-37(16-22-67)72-44-7-3-19-61-48(44)65-54(72)78/h2-8,19,25-26,32-38H,9-18,20-24,27-31H2,1H3,(H,60,74)(H,62,75)(H,63,76)(H,64,77)(H,66,79)(H,61,65,78)/t33-,34-,35-,36-/m1/s1.

What are the key properties of (3R,6S)-3-[[4-[4-[3-[(3S,6R)-1-(cyclopropylmethylcarbamoyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-3-yl]-4,5-difluorophenyl]-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6-(2,3-difluorophenyl)-N-methylazepane-1-carboxamide?

(3R,6S)-3-[[4-[4-[3-[(3S,6R)-1-(cyclopropylmethylcarbamoyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-3-yl]-4,5-difluorophenyl]-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6-(2,3-difluorophenyl)-N-methylazepane-1-carboxamide has a molecular weight of 1095.22 g/mol, XLogP of 6.58, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-3-[[4-[4-[3-[(3S,6R)-1-(cyclopropylmethylcarbamoyl)-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepan-3-yl]-4,5-difluorophenyl]-2-oxo-3,5-dihydroimidazo[4,5-b]pyridin-1-yl]piperidine-1-carbonyl]amino]-6-(2,3-difluorophenyl)-N-methylazepane-1-carboxamide is sourced from PubChem (CID 143222315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).