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

C31H33F3N6O3 — CID 130471606

IUPAC[4-[5-(3,4-difluorophenyl)-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)c(F)c3)c2)CC1
InChIInChI=1S/C31H33F3N6O3/c32-23-13-21(14-24(17-23)38-7-5-35-6-8-38)30(41)39-9-11-40(12-10-39)31(42)22-15-26(20-1-2-27(33)28(34)16-20)29(37-18-22)43-25-3-4-36-19-25/h1-2,13-18,25,35-36H,3-12,19H2/t25-/m0/s1
InChIKeyCRKDKBAAOGQJNR-VWLOTQADSA-N
MW594.64 g/mol
LogP2.91
Rot. Bonds6

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

[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone (PubChem CID 130471606) has the molecular formula C31H33F3N6O3 and a molecular weight of 594.64 g/mol. Its IUPAC name is [4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone
PubChem CID130471606
Molecular FormulaC31H33F3N6O3
Molecular Weight594.64 g/mol
Exact Mass594.26
IUPAC Name[4-[5-(3,4-difluorophenyl)-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)c(F)c3)c2)CC1
InChIInChI=1S/C31H33F3N6O3/c32-23-13-21(14-24(17-23)38-7-5-35-6-8-38)30(41)39-9-11-40(12-10-39)31(42)22-15-26(20-1-2-27(33)28(34)16-20)29(37-18-22)43-25-3-4-36-19-25/h1-2,13-18,25,35-36H,3-12,19H2/t25-/m0/s1
InChIKeyCRKDKBAAOGQJNR-VWLOTQADSA-N
XLogP2.91
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.64
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone?
The IUPAC name of [4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone (CID 130471606) is [4-[5-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone?
The canonical SMILES for [4-[5-(3,4-difluorophenyl)-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)c(F)c3)c2)CC1.
What is the InChIKey of [4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone?
The InChIKey is CRKDKBAAOGQJNR-VWLOTQADSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c32-23-13-21(14-24(17-23)38-7-5-35-6-8-38)30(41)39-9-11-40(12-10-39)31(42)22-15-26(20-1-2-27(33)28(34)16-20)29(37-18-22)43-25-3-4-36-19-25/h1-2,13-18,25,35-36H,3-12,19H2/t25-/m0/s1.
What are the key properties of [4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone?
[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone has a molecular weight of 594.64 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone is sourced from PubChem (CID 130471606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).