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

C22H20ClFN4O2 — CID 118211139

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide
SMILESC=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCCO
InChIInChI=1S/C22H20ClFN4O2/c1-13(2)16-12-27-20(15-9-14(23)3-4-18(15)24)10-21(16)28-19-5-6-25-11-17(19)22(30)26-7-8-29/h3-6,9-12,29H,1,7-8H2,2H3,(H,26,30)(H,25,27,28)
InChIKeyWETVZDDFVHQTTQ-UHFFFAOYSA-N
MW426.88 g/mol
LogP4.43
Rot. Bonds7

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

4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide (PubChem CID 118211139) has the molecular formula C22H20ClFN4O2 and a molecular weight of 426.88 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide
PubChem CID118211139
Molecular FormulaC22H20ClFN4O2
Molecular Weight426.88 g/mol
Exact Mass426.13
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide
SMILESC=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCCO
InChIInChI=1S/C22H20ClFN4O2/c1-13(2)16-12-27-20(15-9-14(23)3-4-18(15)24)10-21(16)28-19-5-6-25-11-17(19)22(30)26-7-8-29/h3-6,9-12,29H,1,7-8H2,2H3,(H,26,30)(H,25,27,28)
InChIKeyWETVZDDFVHQTTQ-UHFFFAOYSA-N
XLogP4.43
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.43
H-Bond Donors ≤ 53
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-(2-hydroxyethyl)pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide (CID 118211139) is 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyethyl)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-(2-hydroxyethyl)pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide is C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCCO.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide?
The InChIKey is WETVZDDFVHQTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2/c1-13(2)16-12-27-20(15-9-14(23)3-4-18(15)24)10-21(16)28-19-5-6-25-11-17(19)22(30)26-7-8-29/h3-6,9-12,29H,1,7-8H2,2H3,(H,26,30)(H,25,27,28).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide has a molecular weight of 426.88 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 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-(2-hydroxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 118211139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).