1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one

C31H28ClF3N4O — CID 146234979

IUPAC1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(C(F)F)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C31H28ClF3N4O/c1-4-25(40)38-13-15-39(16-14-38)31-22-17-23(32)27(21-11-7-8-12-24(21)33)36-28(22)26(29(37-31)30(34)35)20-10-6-5-9-19(20)18(2)3/h4-12,17-18,30H,1,13-16H2,2-3H3
InChIKeyFETHPBBVFKGHAG-UHFFFAOYSA-N
MW565.04 g/mol
LogP7.65
Rot. Bonds6

About 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146234979) has the molecular formula C31H28ClF3N4O and a molecular weight of 565.04 g/mol. Its IUPAC name is 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146234979
Molecular FormulaC31H28ClF3N4O
Molecular Weight565.04 g/mol
Exact Mass564.19
IUPAC Name1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(C(F)F)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C31H28ClF3N4O/c1-4-25(40)38-13-15-39(16-14-38)31-22-17-23(32)27(21-11-7-8-12-24(21)33)36-28(22)26(29(37-31)30(34)35)20-10-6-5-9-19(20)18(2)3/h4-12,17-18,30H,1,13-16H2,2-3H3
InChIKeyFETHPBBVFKGHAG-UHFFFAOYSA-N
XLogP7.65
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.04
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one (CID 146234979) is 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(C(F)F)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is FETHPBBVFKGHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N4O/c1-4-25(40)38-13-15-39(16-14-38)31-22-17-23(32)27(21-11-7-8-12-24(21)33)36-28(22)26(29(37-31)30(34)35)20-10-6-5-9-19(20)18(2)3/h4-12,17-18,30H,1,13-16H2,2-3H3.
What are the key properties of 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 565.04 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-7-(difluoromethyl)-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146234979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).