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

C33H45FN6O3 — CID 130471549

IUPAC[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone
SMILESCC1(C)CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(F)cc(N5CCNCC5)c4)CC3)cnc2O[C@H]2CCNC2)CC1
InChIInChI=1S/C33H45FN6O3/c1-33(2)6-3-23(4-7-33)29-19-25(21-37-30(29)43-28-5-8-36-22-28)32(42)40-15-13-39(14-16-40)31(41)24-17-26(34)20-27(18-24)38-11-9-35-10-12-38/h17-21,23,28,35-36H,3-16,22H2,1-2H3/t28-/m0/s1
InChIKeyAWTALUBQYZRPEH-NDEPHWFRSA-N
MW592.76 g/mol
LogP3.65
Rot. Bonds6

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

[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone (PubChem CID 130471549) has the molecular formula C33H45FN6O3 and a molecular weight of 592.76 g/mol. Its IUPAC name is [4-[5-(4,4-dimethylcyclohexyl)-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-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone
PubChem CID130471549
Molecular FormulaC33H45FN6O3
Molecular Weight592.76 g/mol
Exact Mass592.35
IUPAC Name[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone
SMILESCC1(C)CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(F)cc(N5CCNCC5)c4)CC3)cnc2O[C@H]2CCNC2)CC1
InChIInChI=1S/C33H45FN6O3/c1-33(2)6-3-23(4-7-33)29-19-25(21-37-30(29)43-28-5-8-36-22-28)32(42)40-15-13-39(14-16-40)31(41)24-17-26(34)20-27(18-24)38-11-9-35-10-12-38/h17-21,23,28,35-36H,3-16,22H2,1-2H3/t28-/m0/s1
InChIKeyAWTALUBQYZRPEH-NDEPHWFRSA-N
XLogP3.65
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.76
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[5-(4,4-dimethylcyclohexyl)-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-dimethylcyclohexyl)-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-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone (CID 130471549) is [4-[5-(4,4-dimethylcyclohexyl)-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-dimethylcyclohexyl)-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-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone is CC1(C)CCC(c2cc(C(=O)N3CCN(C(=O)c4cc(F)cc(N5CCNCC5)c4)CC3)cnc2O[C@H]2CCNC2)CC1.
What is the InChIKey of [4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone?
The InChIKey is AWTALUBQYZRPEH-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H45FN6O3/c1-33(2)6-3-23(4-7-33)29-19-25(21-37-30(29)43-28-5-8-36-22-28)32(42)40-15-13-39(14-16-40)31(41)24-17-26(34)20-27(18-24)38-11-9-35-10-12-38/h17-21,23,28,35-36H,3-16,22H2,1-2H3/t28-/m0/s1.
What are the key properties of [4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone?
[4-[5-(4,4-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone has a molecular weight of 592.76 g/mol, XLogP of 3.65, 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-dimethylcyclohexyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone is sourced from PubChem (CID 130471549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).