2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-ethynyl-1,5-naphthyridine

C24H17ClF2N4O — CID 146661809

IUPAC2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-ethynyl-1,5-naphthyridine
SMILESC#Cc1cnc2ccc(-c3cn(C4CCCCO4)nc3-c3cc(Cl)c(F)cc3F)nc2c1
InChIInChI=1S/C24H17ClF2N4O/c1-2-14-9-22-21(28-12-14)7-6-20(29-22)16-13-31(23-5-3-4-8-32-23)30-24(16)15-10-17(25)19(27)11-18(15)26/h1,6-7,9-13,23H,3-5,8H2
InChIKeyWXKCJDUBQQPNFG-UHFFFAOYSA-N
MW450.88 g/mol
LogP5.77
Rot. Bonds3

About 2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-ethynyl-1,5-naphthyridine

2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-ethynyl-1,5-naphthyridine (PubChem CID 146661809) has the molecular formula C24H17ClF2N4O and a molecular weight of 450.88 g/mol. Its IUPAC name is 2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-ethynyl-1,5-naphthyridine.

Molecular Properties

Compound Name2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-ethynyl-1,5-naphthyridine
PubChem CID146661809
Molecular FormulaC24H17ClF2N4O
Molecular Weight450.88 g/mol
Exact Mass450.11
IUPAC Name2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-ethynyl-1,5-naphthyridine
SMILESC#Cc1cnc2ccc(-c3cn(C4CCCCO4)nc3-c3cc(Cl)c(F)cc3F)nc2c1
InChIInChI=1S/C24H17ClF2N4O/c1-2-14-9-22-21(28-12-14)7-6-20(29-22)16-13-31(23-5-3-4-8-32-23)30-24(16)15-10-17(25)19(27)11-18(15)26/h1,6-7,9-13,23H,3-5,8H2
InChIKeyWXKCJDUBQQPNFG-UHFFFAOYSA-N
XLogP5.77
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.88
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-ethynyl-1,5-naphthyridine?
The IUPAC name of 2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-ethynyl-1,5-naphthyridine (CID 146661809) is 2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-ethynyl-1,5-naphthyridine.
What is the SMILES notation for 2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-ethynyl-1,5-naphthyridine?
The canonical SMILES for 2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-ethynyl-1,5-naphthyridine is C#Cc1cnc2ccc(-c3cn(C4CCCCO4)nc3-c3cc(Cl)c(F)cc3F)nc2c1.
What is the InChIKey of 2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-ethynyl-1,5-naphthyridine?
The InChIKey is WXKCJDUBQQPNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N4O/c1-2-14-9-22-21(28-12-14)7-6-20(29-22)16-13-31(23-5-3-4-8-32-23)30-24(16)15-10-17(25)19(27)11-18(15)26/h1,6-7,9-13,23H,3-5,8H2.
What are the key properties of 2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-ethynyl-1,5-naphthyridine?
2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-ethynyl-1,5-naphthyridine has a molecular weight of 450.88 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-ethynyl-1,5-naphthyridine is sourced from PubChem (CID 146661809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).