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

C32H43FN6O3 — CID 130471545

IUPAC(3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone
SMILESCC1CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(F)cc(N5CCNCC5)c4)CC3)cnc2O[C@H]2CCNC2)CC1
InChIInChI=1S/C32H43FN6O3/c1-22-2-4-23(5-3-22)29-18-25(20-36-30(29)42-28-6-7-35-21-28)32(41)39-14-12-38(13-15-39)31(40)24-16-26(33)19-27(17-24)37-10-8-34-9-11-37/h16-20,22-23,28,34-35H,2-15,21H2,1H3/t22?,23?,28-/m0/s1
InChIKeyXXBOTQPWIMBVFY-BSYJTBJZSA-N
MW578.73 g/mol
LogP3.26
Rot. Bonds6

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

(3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 130471545) has the molecular formula C32H43FN6O3 and a molecular weight of 578.73 g/mol. Its IUPAC name is (3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone
PubChem CID130471545
Molecular FormulaC32H43FN6O3
Molecular Weight578.73 g/mol
Exact Mass578.34
IUPAC Name(3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone
SMILESCC1CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(F)cc(N5CCNCC5)c4)CC3)cnc2O[C@H]2CCNC2)CC1
InChIInChI=1S/C32H43FN6O3/c1-22-2-4-23(5-3-22)29-18-25(20-36-30(29)42-28-6-7-35-21-28)32(41)39-14-12-38(13-15-39)31(40)24-16-26(33)19-27(17-24)37-10-8-34-9-11-37/h16-20,22-23,28,34-35H,2-15,21H2,1H3/t22?,23?,28-/m0/s1
InChIKeyXXBOTQPWIMBVFY-BSYJTBJZSA-N
XLogP3.26
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.73
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone (CID 130471545) is (3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone is CC1CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(F)cc(N5CCNCC5)c4)CC3)cnc2O[C@H]2CCNC2)CC1.
What is the InChIKey of (3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is XXBOTQPWIMBVFY-BSYJTBJZSA-N. The full InChI is InChI=1S/C32H43FN6O3/c1-22-2-4-23(5-3-22)29-18-25(20-36-30(29)42-28-6-7-35-21-28)32(41)39-14-12-38(13-15-39)31(40)24-16-26(33)19-27(17-24)37-10-8-34-9-11-37/h16-20,22-23,28,34-35H,2-15,21H2,1H3/t22?,23?,28-/m0/s1.
What are the key properties of (3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone?
(3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 578.73 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 (3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-(4-methylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 130471545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).