2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[5-[1-(1-methylpiperidin-4-yl)-2H-pyridin-5-yl]-3-pyridinyl]-1,8-naphthyridine

C31H27F4N5 — CID 123825625

IUPAC2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[5-[1-(1-methylpiperidin-4-yl)-2H-pyridin-5-yl]-3-pyridinyl]-1,8-naphthyridine
SMILESCN1CCC(N2C=C(c3cncc(-c4cc(-c5cc(C(F)(F)F)ccc5F)nc5ncccc45)c3)C=CC2)CC1
InChIInChI=1S/C31H27F4N5/c1-39-12-8-24(9-13-39)40-11-3-4-20(19-40)21-14-22(18-36-17-21)26-16-29(38-30-25(26)5-2-10-37-30)27-15-23(31(33,34)35)6-7-28(27)32/h2-7,10,14-19,24H,8-9,11-13H2,1H3
InChIKeyXVAUADYUUUPIJS-UHFFFAOYSA-N
MW545.58 g/mol
LogP6.82
Rot. Bonds4

About 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[5-[1-(1-methylpiperidin-4-yl)-2H-pyridin-5-yl]-3-pyridinyl]-1,8-naphthyridine

2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[5-[1-(1-methylpiperidin-4-yl)-2H-pyridin-5-yl]-3-pyridinyl]-1,8-naphthyridine (PubChem CID 123825625) has the molecular formula C31H27F4N5 and a molecular weight of 545.58 g/mol. Its IUPAC name is 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[5-[1-(1-methylpiperidin-4-yl)-2H-pyridin-5-yl]-3-pyridinyl]-1,8-naphthyridine.

Molecular Properties

Compound Name2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[5-[1-(1-methylpiperidin-4-yl)-2H-pyridin-5-yl]-3-pyridinyl]-1,8-naphthyridine
PubChem CID123825625
Molecular FormulaC31H27F4N5
Molecular Weight545.58 g/mol
Exact Mass545.22
IUPAC Name2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[5-[1-(1-methylpiperidin-4-yl)-2H-pyridin-5-yl]-3-pyridinyl]-1,8-naphthyridine
SMILESCN1CCC(N2C=C(c3cncc(-c4cc(-c5cc(C(F)(F)F)ccc5F)nc5ncccc45)c3)C=CC2)CC1
InChIInChI=1S/C31H27F4N5/c1-39-12-8-24(9-13-39)40-11-3-4-20(19-40)21-14-22(18-36-17-21)26-16-29(38-30-25(26)5-2-10-37-30)27-15-23(31(33,34)35)6-7-28(27)32/h2-7,10,14-19,24H,8-9,11-13H2,1H3
InChIKeyXVAUADYUUUPIJS-UHFFFAOYSA-N
XLogP6.82
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Cyclohexyl-(4-(1-piperazin-1-yl(2,6)naphthyridin-3-yl)pyridin-2-yl)amine
CID 25020250
6-Methyl-N5-(3-(pyrimidin-4-yl)pyridin-2-yl)-N1-(3-(trifluoromethyl)phenyl)isoquinoline-1,5-diamine
CID 16214904
2-m-Tolyl-1,8-naphthyridine
CID 44434718
2-Phenyl-1,8-naphthyridine
CID 12333592
(5-Trifluoromethylpyridin-2-yl)-[7-(3-trifluoromethylpyridin-2-yl)quinazolin-4-yl]amine
CID 10238224
(R)-2-methyl-3-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)-1,8-naphthyridine
CID 11710694
3-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)pyrido[2,3-b]pyrazin-8-amine
CID 46203867
1-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-yl]-piperidine-4-carboxylic Acid Piperidin-4-ylamide
CID 46900230
N-(6-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}hexyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644778
N-(7-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}heptyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644779
N-(8-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}octyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644780
4,6-Dimethyl-N'-(3-Pyridin-2-Ylisoquinolin-1-Yl)pyrimidine-2-Carboximidamide
CID 44363627

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[5-[1-(1-methylpiperidin-4-yl)-2H-pyridin-5-yl]-3-pyridinyl]-1,8-naphthyridine?
The IUPAC name of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[5-[1-(1-methylpiperidin-4-yl)-2H-pyridin-5-yl]-3-pyridinyl]-1,8-naphthyridine (CID 123825625) is 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[5-[1-(1-methylpiperidin-4-yl)-2H-pyridin-5-yl]-3-pyridinyl]-1,8-naphthyridine.
What is the SMILES notation for 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[5-[1-(1-methylpiperidin-4-yl)-2H-pyridin-5-yl]-3-pyridinyl]-1,8-naphthyridine?
The canonical SMILES for 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[5-[1-(1-methylpiperidin-4-yl)-2H-pyridin-5-yl]-3-pyridinyl]-1,8-naphthyridine is CN1CCC(N2C=C(c3cncc(-c4cc(-c5cc(C(F)(F)F)ccc5F)nc5ncccc45)c3)C=CC2)CC1.
What is the InChIKey of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[5-[1-(1-methylpiperidin-4-yl)-2H-pyridin-5-yl]-3-pyridinyl]-1,8-naphthyridine?
The InChIKey is XVAUADYUUUPIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F4N5/c1-39-12-8-24(9-13-39)40-11-3-4-20(19-40)21-14-22(18-36-17-21)26-16-29(38-30-25(26)5-2-10-37-30)27-15-23(31(33,34)35)6-7-28(27)32/h2-7,10,14-19,24H,8-9,11-13H2,1H3.
What are the key properties of 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[5-[1-(1-methylpiperidin-4-yl)-2H-pyridin-5-yl]-3-pyridinyl]-1,8-naphthyridine?
2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[5-[1-(1-methylpiperidin-4-yl)-2H-pyridin-5-yl]-3-pyridinyl]-1,8-naphthyridine has a molecular weight of 545.58 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[5-[1-(1-methylpiperidin-4-yl)-2H-pyridin-5-yl]-3-pyridinyl]-1,8-naphthyridine is sourced from PubChem (CID 123825625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).