N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxamide

C30H30F5N5O3 — CID 45487037

IUPACN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(c2cc(-c3ccccc3)n[nH]c2=O)CC1
InChIInChI=1S/C30H30F5N5O3/c31-23-8-4-7-21(26(23)32)20-9-10-24(28(42)40(16-20)17-30(33,34)35)36-29(43)39-13-11-18(12-14-39)22-15-25(37-38-27(22)41)19-5-2-1-3-6-19/h1-8,15,18,20,24H,9-14,16-17H2,(H,36,43)(H,38,41)/t20-,24-/m1/s1
InChIKeyRPBNPWUNODXFRC-HYBUGGRVSA-N
MW603.59 g/mol
LogP4.94
Rot. Bonds5

About N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxamide

N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxamide (PubChem CID 45487037) has the molecular formula C30H30F5N5O3 and a molecular weight of 603.59 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxamide
PubChem CID45487037
Molecular FormulaC30H30F5N5O3
Molecular Weight603.59 g/mol
Exact Mass603.23
IUPAC NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(c2cc(-c3ccccc3)n[nH]c2=O)CC1
InChIInChI=1S/C30H30F5N5O3/c31-23-8-4-7-21(26(23)32)20-9-10-24(28(42)40(16-20)17-30(33,34)35)36-29(43)39-13-11-18(12-14-39)22-15-25(37-38-27(22)41)19-5-2-1-3-6-19/h1-8,15,18,20,24H,9-14,16-17H2,(H,36,43)(H,38,41)/t20-,24-/m1/s1
InChIKeyRPBNPWUNODXFRC-HYBUGGRVSA-N
XLogP4.94
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.59
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxamide with MolForge

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Related Compounds

N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-4-(3-oxo-2,3-dihydropyridazin-4-yl)piperidine-1-carboxamide
CID 11432505
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-4-(2-oxo-1,2-dihydropyridin-3-yl)piperidine-1-carboxamide
CID 45487023
N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-4-(6-methyl-3-oxo-2,3-dihydropyridazin-4-yl)piperidine-1-carboxamide
CID 45487036
N-[6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide
CID 90870490
3-[(2R)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-oxo-4-prop-2-enylpiperazine-1-carbonyl]-1H-pyridazin-6-one
CID 95811716
3-[(2S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-oxo-4-prop-2-enylpiperazine-1-carbonyl]-1H-pyridazin-6-one
CID 95811717
3-[2-[[3-(3-fluorophenyl)phenyl]methyl]-3-oxo-4-prop-2-enylpiperazine-1-carbonyl]-1H-pyridazin-6-one
CID 110250359
N-[4-(3,4-difluorophenyl)piperidin-3-yl]-4-oxo-3H-phthalazine-1-carboxamide
CID 120486659
N-[(3R)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide
CID 162603110
N-(2,2-difluoroethyl)-4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxamide
CID 167917818

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxamide (CID 45487037) is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxamide is O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(c2cc(-c3ccccc3)n[nH]c2=O)CC1.
What is the InChIKey of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxamide?
The InChIKey is RPBNPWUNODXFRC-HYBUGGRVSA-N. The full InChI is InChI=1S/C30H30F5N5O3/c31-23-8-4-7-21(26(23)32)20-9-10-24(28(42)40(16-20)17-30(33,34)35)36-29(43)39-13-11-18(12-14-39)22-15-25(37-38-27(22)41)19-5-2-1-3-6-19/h1-8,15,18,20,24H,9-14,16-17H2,(H,36,43)(H,38,41)/t20-,24-/m1/s1.
What are the key properties of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxamide?
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxamide has a molecular weight of 603.59 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 45487037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).