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

C₂₃H₂₂ClFN₄O₂ — CID 118211059

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

4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide (PubChem CID 118211059) has the molecular formula C₂₃H₂₂ClFN₄O₂ and a molecular weight of 440.91 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide
• PubChem CID: 118211059
• Molecular Formula: C₂₃H₂₂ClFN₄O₂
• Molecular Weight: 440.91 g/mol
• Exact Mass: 440.14
• IUPAC Name: 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide
• SMILES: C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC(C)CO
• InChI: InChI=1S/C23H22ClFN4O2/c1-13(2)17-11-27-21(16-8-15(24)4-5-19(16)25)9-22(17)29-20-6-7-26-10-18(20)23(31)28-14(3)12-30/h4-11,14,30H,1,12H2,2-3H3,(H,28,31)(H,26,27,29)
• InChIKey: XMGRGPZCVNKAOK-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 87.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.91
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(1-hydroxypropan-2-yl)pyridine-3-carboxamide?

The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide (CID 118211059) is 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxypropan-2-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-(1-hydroxypropan-2-yl)pyridine-3-carboxamide?

The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide is C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC(C)CO.

What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide?

The InChIKey is XMGRGPZCVNKAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O2/c1-13(2)17-11-27-21(16-8-15(24)4-5-19(16)25)9-22(17)29-20-6-7-26-10-18(20)23(31)28-14(3)12-30/h4-11,14,30H,1,12H2,2-3H3,(H,28,31)(H,26,27,29).

What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide?

4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide has a molecular weight of 440.91 g/mol, XLogP of 4.82, 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-(1-hydroxypropan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 118211059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118211059 — identifiers, structure, computed properties (public domain)

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