(3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone

C35H37FN6O3 — CID 130471533

IUPAC(3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CCNC3)c(-c3ccc4ccccc4c3)c2)CC1
InChIInChI=1S/C35H37FN6O3/c36-29-18-27(19-30(21-29)40-11-9-37-10-12-40)34(43)41-13-15-42(16-14-41)35(44)28-20-32(33(39-22-28)45-31-7-8-38-23-31)26-6-5-24-3-1-2-4-25(24)17-26/h1-6,17-22,31,37-38H,7-16,23H2/t31-/m0/s1
InChIKeyRJJQPHBBHLIPIV-HKBQPEDESA-N
MW608.72 g/mol
LogP3.79
Rot. Bonds6

About (3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone

(3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 130471533) has the molecular formula C35H37FN6O3 and a molecular weight of 608.72 g/mol. Its IUPAC name is (3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone
PubChem CID130471533
Molecular FormulaC35H37FN6O3
Molecular Weight608.72 g/mol
Exact Mass608.29
IUPAC Name(3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CCNC3)c(-c3ccc4ccccc4c3)c2)CC1
InChIInChI=1S/C35H37FN6O3/c36-29-18-27(19-30(21-29)40-11-9-37-10-12-40)34(43)41-13-15-42(16-14-41)35(44)28-20-32(33(39-22-28)45-31-7-8-38-23-31)26-6-5-24-3-1-2-4-25(24)17-26/h1-6,17-22,31,37-38H,7-16,23H2/t31-/m0/s1
InChIKeyRJJQPHBBHLIPIV-HKBQPEDESA-N
XLogP3.79
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.72
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone (CID 130471533) is (3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-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-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone is O=C(c1cc(F)cc(N2CCNCC2)c1)N1CCN(C(=O)c2cnc(O[C@H]3CCNC3)c(-c3ccc4ccccc4c3)c2)CC1.
What is the InChIKey of (3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is RJJQPHBBHLIPIV-HKBQPEDESA-N. The full InChI is InChI=1S/C35H37FN6O3/c36-29-18-27(19-30(21-29)40-11-9-37-10-12-40)34(43)41-13-15-42(16-14-41)35(44)28-20-32(33(39-22-28)45-31-7-8-38-23-31)26-6-5-24-3-1-2-4-25(24)17-26/h1-6,17-22,31,37-38H,7-16,23H2/t31-/m0/s1.
What are the key properties of (3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone?
(3-fluoro-5-piperazin-1-ylphenyl)-[4-[5-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 608.72 g/mol, XLogP of 3.79, 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-naphthalen-2-yl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 130471533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).