[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone

C31H39F3N6O3 — CID 130471548

IUPAC[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone
SMILESO=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CCNC3)c(C3CCC(F)(F)CC3)c2)CC1
InChIInChI=1S/C31H39F3N6O3/c32-24-15-22(16-25(18-24)38-9-7-35-8-10-38)29(41)39-11-13-40(14-12-39)30(42)23-17-27(21-1-4-31(33,34)5-2-21)28(37-19-23)43-26-3-6-36-20-26/h15-19,21,26,35-36H,1-14,20H2/t26-/m0/s1
InChIKeyRTKBPHXSEHNAFP-SANMLTNESA-N
MW600.69 g/mol
LogP3.26
Rot. Bonds6

About [4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone

[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone (PubChem CID 130471548) has the molecular formula C31H39F3N6O3 and a molecular weight of 600.69 g/mol. Its IUPAC name is [4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone
PubChem CID130471548
Molecular FormulaC31H39F3N6O3
Molecular Weight600.69 g/mol
Exact Mass600.30
IUPAC Name[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone
SMILESO=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CCNC3)c(C3CCC(F)(F)CC3)c2)CC1
InChIInChI=1S/C31H39F3N6O3/c32-24-15-22(16-25(18-24)38-9-7-35-8-10-38)29(41)39-11-13-40(14-12-39)30(42)23-17-27(21-1-4-31(33,34)5-2-21)28(37-19-23)43-26-3-6-36-20-26/h15-19,21,26,35-36H,1-14,20H2/t26-/m0/s1
InChIKeyRTKBPHXSEHNAFP-SANMLTNESA-N
XLogP3.26
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.69
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone?
The IUPAC name of [4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone (CID 130471548) is [4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone.
What is the SMILES notation for [4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone?
The canonical SMILES for [4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone is O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CCNC3)c(C3CCC(F)(F)CC3)c2)CC1.
What is the InChIKey of [4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone?
The InChIKey is RTKBPHXSEHNAFP-SANMLTNESA-N. The full InChI is InChI=1S/C31H39F3N6O3/c32-24-15-22(16-25(18-24)38-9-7-35-8-10-38)29(41)39-11-13-40(14-12-39)30(42)23-17-27(21-1-4-31(33,34)5-2-21)28(37-19-23)43-26-3-6-36-20-26/h15-19,21,26,35-36H,1-14,20H2/t26-/m0/s1.
What are the key properties of [4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone?
[4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone has a molecular weight of 600.69 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4,4-difluorocyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone is sourced from PubChem (CID 130471548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).