N-[(3R,6S)-1-acetyl-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

C26H32F2N6O3 — CID 143222347

IUPACN-[(3R,6S)-1-acetyl-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESCC(=O)N1C[C@H](NC(=O)N2CCC(n3c4c([nH]c3=O)NCC=C4)CC2)CC[C@@H](c2cccc(F)c2F)C1
InChIInChI=1S/C26H32F2N6O3/c1-16(35)33-14-17(20-4-2-5-21(27)23(20)28)7-8-18(15-33)30-25(36)32-12-9-19(10-13-32)34-22-6-3-11-29-24(22)31-26(34)37/h2-6,17-19,29H,7-15H2,1H3,(H,30,36)(H,31,37)/t17-,18-/m1/s1
InChIKeyDIYNJHCPQAVHCB-QZTJIDSGSA-N
MW514.58 g/mol
LogP3.03
Rot. Bonds3

About N-[(3R,6S)-1-acetyl-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

N-[(3R,6S)-1-acetyl-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 143222347) has the molecular formula C26H32F2N6O3 and a molecular weight of 514.58 g/mol. Its IUPAC name is N-[(3R,6S)-1-acetyl-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-1-acetyl-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
PubChem CID143222347
Molecular FormulaC26H32F2N6O3
Molecular Weight514.58 g/mol
Exact Mass514.25
IUPAC NameN-[(3R,6S)-1-acetyl-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESCC(=O)N1C[C@H](NC(=O)N2CCC(n3c4c([nH]c3=O)NCC=C4)CC2)CC[C@@H](c2cccc(F)c2F)C1
InChIInChI=1S/C26H32F2N6O3/c1-16(35)33-14-17(20-4-2-5-21(27)23(20)28)7-8-18(15-33)30-25(36)32-12-9-19(10-13-32)34-22-6-3-11-29-24(22)31-26(34)37/h2-6,17-19,29H,7-15H2,1H3,(H,30,36)(H,31,37)/t17-,18-/m1/s1
InChIKeyDIYNJHCPQAVHCB-QZTJIDSGSA-N
XLogP3.03
TPSA102.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(3R,6S)-1-acetyl-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-4,5-dihydro-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-[(3R,6S)-1-acetyl-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(3R,6S)-1-acetyl-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 143222347) is N-[(3R,6S)-1-acetyl-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(3R,6S)-1-acetyl-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(3R,6S)-1-acetyl-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is CC(=O)N1C[C@H](NC(=O)N2CCC(n3c4c([nH]c3=O)NCC=C4)CC2)CC[C@@H](c2cccc(F)c2F)C1.
What is the InChIKey of N-[(3R,6S)-1-acetyl-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The InChIKey is DIYNJHCPQAVHCB-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H32F2N6O3/c1-16(35)33-14-17(20-4-2-5-21(27)23(20)28)7-8-18(15-33)30-25(36)32-12-9-19(10-13-32)34-22-6-3-11-29-24(22)31-26(34)37/h2-6,17-19,29H,7-15H2,1H3,(H,30,36)(H,31,37)/t17-,18-/m1/s1.
What are the key properties of N-[(3R,6S)-1-acetyl-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
N-[(3R,6S)-1-acetyl-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 514.58 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-acetyl-6-(2,3-difluorophenyl)azepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 143222347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).