1-[3-[2-(cyclohexylamino)-4-pyridinyl]-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]piperidine-4-carboxylic acid

C31H32FN5O2 — CID 123195144

IUPAC1-[3-[2-(cyclohexylamino)-4-pyridinyl]-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(-c3ccnc(NC4CCCCC4)c3)c(-c3ccc(F)cc3)c3cnccc23)CC1
InChIInChI=1S/C31H32FN5O2/c32-23-8-6-20(7-9-23)28-26-19-33-14-11-25(26)30(37-16-12-21(13-17-37)31(38)39)36-29(28)22-10-15-34-27(18-22)35-24-4-2-1-3-5-24/h6-11,14-15,18-19,21,24H,1-5,12-13,16-17H2,(H,34,35)(H,38,39)
InChIKeyMLQNRTJZKJRYJC-UHFFFAOYSA-N
MW525.63 g/mol
LogP6.54
Rot. Bonds6

About 1-[3-[2-(cyclohexylamino)-4-pyridinyl]-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]piperidine-4-carboxylic acid

1-[3-[2-(cyclohexylamino)-4-pyridinyl]-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]piperidine-4-carboxylic acid (PubChem CID 123195144) has the molecular formula C31H32FN5O2 and a molecular weight of 525.63 g/mol. Its IUPAC name is 1-[3-[2-(cyclohexylamino)-4-pyridinyl]-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(cyclohexylamino)-4-pyridinyl]-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]piperidine-4-carboxylic acid
PubChem CID123195144
Molecular FormulaC31H32FN5O2
Molecular Weight525.63 g/mol
Exact Mass525.25
IUPAC Name1-[3-[2-(cyclohexylamino)-4-pyridinyl]-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(-c3ccnc(NC4CCCCC4)c3)c(-c3ccc(F)cc3)c3cnccc23)CC1
InChIInChI=1S/C31H32FN5O2/c32-23-8-6-20(7-9-23)28-26-19-33-14-11-25(26)30(37-16-12-21(13-17-37)31(38)39)36-29(28)22-10-15-34-27(18-22)35-24-4-2-1-3-5-24/h6-11,14-15,18-19,21,24H,1-5,12-13,16-17H2,(H,34,35)(H,38,39)
InChIKeyMLQNRTJZKJRYJC-UHFFFAOYSA-N
XLogP6.54
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[2-(cyclohexylamino)-4-pyridinyl]-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

Cyclohexyl-(4-(1-piperazin-1-yl(2,6)naphthyridin-3-yl)pyridin-2-yl)amine
CID 25020250
3-Pyridin-3-yl-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 10026044
(S)-3-Quinolin-3-yl-9-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-nonanoic acid
CID 10112695
{4-[1-(4-Isobutylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}(tetrahydropyran-4-yl)amine
CID 46899902
1-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-yl]-piperidine-4-carboxylic Acid Piperidin-4-ylamide
CID 46900230
1-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-yl]piperidine-4-carboxylic Acid(2-Pyrrolidin-1-ylethyl)amide
CID 46900235
1-{3-[2-(Tetrahydropyran-4-ylamino)pyridin-4-yl][2,6]naphthyridin-1-yl}piperidine-4-carboxylic Acid(2-Pyrrolidin-1-ylethyl)-amide
CID 46900891
N-(2-(pyrrolidin-1-yl)ethyl)-1-(3-(2-(tetrahydro-2H-pyran-4-ylamino)pyridin-4-yl)-2,6-naphthyridin-1-yl)piperidine-4-carboxamide
CID 46901056
(3R)-3-quinolin-3-yl-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 44395933
(3S)-3-quinolin-3-yl-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid
CID 44396023
1-[8-(3-Fluorophenyl)-1,7-naphthyridin-6-yl]piperidine-4-carboxylic acid
CID 9999401
2-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-ylamino]ethanol
CID 25020305

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(cyclohexylamino)-4-pyridinyl]-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[2-(cyclohexylamino)-4-pyridinyl]-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]piperidine-4-carboxylic acid (CID 123195144) is 1-[3-[2-(cyclohexylamino)-4-pyridinyl]-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[2-(cyclohexylamino)-4-pyridinyl]-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[2-(cyclohexylamino)-4-pyridinyl]-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc(-c3ccnc(NC4CCCCC4)c3)c(-c3ccc(F)cc3)c3cnccc23)CC1.
What is the InChIKey of 1-[3-[2-(cyclohexylamino)-4-pyridinyl]-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]piperidine-4-carboxylic acid?
The InChIKey is MLQNRTJZKJRYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O2/c32-23-8-6-20(7-9-23)28-26-19-33-14-11-25(26)30(37-16-12-21(13-17-37)31(38)39)36-29(28)22-10-15-34-27(18-22)35-24-4-2-1-3-5-24/h6-11,14-15,18-19,21,24H,1-5,12-13,16-17H2,(H,34,35)(H,38,39).
What are the key properties of 1-[3-[2-(cyclohexylamino)-4-pyridinyl]-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]piperidine-4-carboxylic acid?
1-[3-[2-(cyclohexylamino)-4-pyridinyl]-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]piperidine-4-carboxylic acid has a molecular weight of 525.63 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(cyclohexylamino)-4-pyridinyl]-4-(4-fluorophenyl)-2,6-naphthyridin-1-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 123195144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).