6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile

C25H26F2N6O2 — CID 175135368

IUPAC6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile
SMILESCN1CCCC1Cn1c(=O)c(C#N)c(N2CCNCC2)c2cc(F)c(-c3c(O)cccc3F)nc21
InChIInChI=1S/C25H26F2N6O2/c1-31-9-3-4-15(31)14-33-24-16(23(17(13-28)25(33)35)32-10-7-29-8-11-32)12-19(27)22(30-24)21-18(26)5-2-6-20(21)34/h2,5-6,12,15,29,34H,3-4,7-11,14H2,1H3
InChIKeyGTPKYCCEVLCUFZ-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.42
Rot. Bonds4

About 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile

6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile (PubChem CID 175135368) has the molecular formula C25H26F2N6O2 and a molecular weight of 480.52 g/mol. Its IUPAC name is 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile
PubChem CID175135368
Molecular FormulaC25H26F2N6O2
Molecular Weight480.52 g/mol
Exact Mass480.21
IUPAC Name6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile
SMILESCN1CCCC1Cn1c(=O)c(C#N)c(N2CCNCC2)c2cc(F)c(-c3c(O)cccc3F)nc21
InChIInChI=1S/C25H26F2N6O2/c1-31-9-3-4-15(31)14-33-24-16(23(17(13-28)25(33)35)32-10-7-29-8-11-32)12-19(27)22(30-24)21-18(26)5-2-6-20(21)34/h2,5-6,12,15,29,34H,3-4,7-11,14H2,1H3
InChIKeyGTPKYCCEVLCUFZ-UHFFFAOYSA-N
XLogP2.42
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile?
The IUPAC name of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile (CID 175135368) is 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile is CN1CCCC1Cn1c(=O)c(C#N)c(N2CCNCC2)c2cc(F)c(-c3c(O)cccc3F)nc21.
What is the InChIKey of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile?
The InChIKey is GTPKYCCEVLCUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O2/c1-31-9-3-4-15(31)14-33-24-16(23(17(13-28)25(33)35)32-10-7-29-8-11-32)12-19(27)22(30-24)21-18(26)5-2-6-20(21)34/h2,5-6,12,15,29,34H,3-4,7-11,14H2,1H3.
What are the key properties of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile?
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile has a molecular weight of 480.52 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[(1-methylpyrrolidin-2-yl)methyl]-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 175135368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).