4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(oxolan-3-yl)pyridine-3-carboxamide

C24H22ClFN4O2 — CID 118211459

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(oxolan-3-yl)pyridine-3-carboxamide
SMILESC=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC1CCOC1
InChIInChI=1S/C24H22ClFN4O2/c1-14(2)18-12-28-22(17-9-15(25)3-4-20(17)26)10-23(18)30-21-5-7-27-11-19(21)24(31)29-16-6-8-32-13-16/h3-5,7,9-12,16H,1,6,8,13H2,2H3,(H,29,31)(H,27,28,30)
InChIKeyOIGRAHIDTKUIPQ-UHFFFAOYSA-N
MW452.92 g/mol
LogP5.23
Rot. Bonds6

About 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(oxolan-3-yl)pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(oxolan-3-yl)pyridine-3-carboxamide (PubChem CID 118211459) has the molecular formula C24H22ClFN4O2 and a molecular weight of 452.92 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(oxolan-3-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(oxolan-3-yl)pyridine-3-carboxamide
PubChem CID118211459
Molecular FormulaC24H22ClFN4O2
Molecular Weight452.92 g/mol
Exact Mass452.14
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(oxolan-3-yl)pyridine-3-carboxamide
SMILESC=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC1CCOC1
InChIInChI=1S/C24H22ClFN4O2/c1-14(2)18-12-28-22(17-9-15(25)3-4-20(17)26)10-23(18)30-21-5-7-27-11-19(21)24(31)29-16-6-8-32-13-16/h3-5,7,9-12,16H,1,6,8,13H2,2H3,(H,29,31)(H,27,28,30)
InChIKeyOIGRAHIDTKUIPQ-UHFFFAOYSA-N
XLogP5.23
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.92
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(oxolan-3-yl)pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(oxolan-3-yl)pyridine-3-carboxamide (CID 118211459) is 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(oxolan-3-yl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(oxolan-3-yl)pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(oxolan-3-yl)pyridine-3-carboxamide is C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC1CCOC1.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(oxolan-3-yl)pyridine-3-carboxamide?
The InChIKey is OIGRAHIDTKUIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O2/c1-14(2)18-12-28-22(17-9-15(25)3-4-20(17)26)10-23(18)30-21-5-7-27-11-19(21)24(31)29-16-6-8-32-13-16/h3-5,7,9-12,16H,1,6,8,13H2,2H3,(H,29,31)(H,27,28,30).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(oxolan-3-yl)pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(oxolan-3-yl)pyridine-3-carboxamide has a molecular weight of 452.92 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(oxolan-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 118211459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).