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

C24H26F5N5O3 — CID 162603110

IUPACN-[(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
SMILESO=C(N[C@@H]1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(c2ccn[nH]c2=O)CC1
InChIInChI=1S/C24H26F5N5O3/c25-18-3-1-2-16(20(18)26)15-4-5-19(22(36)34(12-15)13-24(27,28)29)31-23(37)33-10-7-14(8-11-33)17-6-9-30-32-21(17)35/h1-3,6,9,14-15,19H,4-5,7-8,10-13H2,(H,31,37)(H,32,35)/t15?,19-/m1/s1
InChIKeyFJPBDMFBVGVUFP-XCWJXAQQSA-N
MW527.49 g/mol
LogP3.27
Rot. Bonds4

About 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

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 (PubChem CID 162603110) has the molecular formula C24H26F5N5O3 and a molecular weight of 527.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID162603110
Molecular FormulaC24H26F5N5O3
Molecular Weight527.49 g/mol
Exact Mass527.20
IUPAC NameN-[(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
SMILESO=C(N[C@@H]1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(c2ccn[nH]c2=O)CC1
InChIInChI=1S/C24H26F5N5O3/c25-18-3-1-2-16(20(18)26)15-4-5-19(22(36)34(12-15)13-24(27,28)29)31-23(37)33-10-7-14(8-11-33)17-6-9-30-32-21(17)35/h1-3,6,9,14-15,19H,4-5,7-8,10-13H2,(H,31,37)(H,32,35)/t15?,19-/m1/s1
InChIKeyFJPBDMFBVGVUFP-XCWJXAQQSA-N
XLogP3.27
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.49
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@@H]1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(c2ccn[nH]c2=O)CC1.
What is the InChIKey of 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?
The InChIKey is FJPBDMFBVGVUFP-XCWJXAQQSA-N. The full InChI is InChI=1S/C24H26F5N5O3/c25-18-3-1-2-16(20(18)26)15-4-5-19(22(36)34(12-15)13-24(27,28)29)31-23(37)33-10-7-14(8-11-33)17-6-9-30-32-21(17)35/h1-3,6,9,14-15,19H,4-5,7-8,10-13H2,(H,31,37)(H,32,35)/t15?,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 527.49 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162603110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).