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

C31H36Cl2F2N6O3 — CID 127052784

IUPAC[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)CC1
InChIInChI=1S/C31H34F2N6O3.2ClH/c32-24-3-1-21(2-4-24)28-17-23(19-36-29(28)42-27-5-6-35-20-27)31(41)39-13-11-38(12-14-39)30(40)22-15-25(33)18-26(16-22)37-9-7-34-8-10-37;;/h1-4,15-19,27,34-35H,5-14,20H2;2*1H/t27-;;/m0../s1
InChIKeyQEJKKHFGBNUEGG-LPCSYZHESA-N
MW649.57 g/mol
LogP3.62
Rot. Bonds6

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

[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone;dihydrochloride (PubChem CID 127052784) has the molecular formula C31H36Cl2F2N6O3 and a molecular weight of 649.57 g/mol. Its IUPAC name is [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone;dihydrochloride
PubChem CID127052784
Molecular FormulaC31H36Cl2F2N6O3
Molecular Weight649.57 g/mol
Exact Mass648.22
IUPAC Name[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)CC1
InChIInChI=1S/C31H34F2N6O3.2ClH/c32-24-3-1-21(2-4-24)28-17-23(19-36-29(28)42-27-5-6-35-20-27)31(41)39-13-11-38(12-14-39)30(40)22-15-25(33)18-26(16-22)37-9-7-34-8-10-37;;/h1-4,15-19,27,34-35H,5-14,20H2;2*1H/t27-;;/m0../s1
InChIKeyQEJKKHFGBNUEGG-LPCSYZHESA-N
XLogP3.62
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone;dihydrochloride?
The IUPAC name of [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone;dihydrochloride (CID 127052784) is [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone;dihydrochloride.
What is the SMILES notation for [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone;dihydrochloride?
The canonical SMILES for [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone;dihydrochloride is Cl.Cl.O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)CC1.
What is the InChIKey of [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone;dihydrochloride?
The InChIKey is QEJKKHFGBNUEGG-LPCSYZHESA-N. The full InChI is InChI=1S/C31H34F2N6O3.2ClH/c32-24-3-1-21(2-4-24)28-17-23(19-36-29(28)42-27-5-6-35-20-27)31(41)39-13-11-38(12-14-39)30(40)22-15-25(33)18-26(16-22)37-9-7-34-8-10-37;;/h1-4,15-19,27,34-35H,5-14,20H2;2*1H/t27-;;/m0../s1.
What are the key properties of [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone;dihydrochloride?
[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone;dihydrochloride has a molecular weight of 649.57 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-fluoro-5-piperazin-1-ylphenyl)methanone;dihydrochloride is sourced from PubChem (CID 127052784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).