5-[4-[(4-amino-1,1,5,5-tetrafluoropent-3-en-2-ylidene)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide

C22H17ClF5N7O2 — CID 162601543

About 5-[4-[(4-amino-1,1,5,5-tetrafluoropent-3-en-2-ylidene)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide

5-[4-[(4-amino-1,1,5,5-tetrafluoropent-3-en-2-ylidene)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide (PubChem CID 162601543) has the molecular formula C22H17ClF5N7O2 and a molecular weight of 541.87 g/mol. Its IUPAC name is 5-[4-[(4-amino-1,1,5,5-tetrafluoropent-3-en-2-ylidene)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[(4-amino-1,1,5,5-tetrafluoropent-3-en-2-ylidene)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
• PubChem CID: 162601543
• Molecular Formula: C22H17ClF5N7O2
• Molecular Weight: 541.87 g/mol
• Exact Mass: 541.11
• IUPAC Name: 5-[4-[(4-amino-1,1,5,5-tetrafluoropent-3-en-2-ylidene)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
• SMILES: CONC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2/N=C(/C=C(N)C(F)F)C(F)F)c1
• InChI: InChI=1S/C22H17ClF5N7O2/c1-37-35-21(36)11-4-10(7-30-8-11)13-9-31-22(32-12-2-3-15(24)14(23)5-12)34-20(13)33-17(19(27)28)6-16(29)18(25)26/h2-9,18-19H,29H2,1H3,(H,35,36)(H,31,32,34)/b16-6?,33-17-
• InChIKey: HVFLPIBQMSIJGY-DEAAUXNYSA-N
• XLogP: 4.81
• TPSA: 127.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.87
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-amino-1,1,5,5-tetrafluoropent-3-en-2-ylidene)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide?

The IUPAC name of 5-[4-[(4-amino-1,1,5,5-tetrafluoropent-3-en-2-ylidene)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide (CID 162601543) is 5-[4-[(4-amino-1,1,5,5-tetrafluoropent-3-en-2-ylidene)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide.

What is the SMILES notation for 5-[4-[(4-amino-1,1,5,5-tetrafluoropent-3-en-2-ylidene)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide?

The canonical SMILES for 5-[4-[(4-amino-1,1,5,5-tetrafluoropent-3-en-2-ylidene)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide is CONC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2/N=C(/C=C(N)C(F)F)C(F)F)c1.

What is the InChIKey of 5-[4-[(4-amino-1,1,5,5-tetrafluoropent-3-en-2-ylidene)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide?

The InChIKey is HVFLPIBQMSIJGY-DEAAUXNYSA-N. The full InChI is InChI=1S/C22H17ClF5N7O2/c1-37-35-21(36)11-4-10(7-30-8-11)13-9-31-22(32-12-2-3-15(24)14(23)5-12)34-20(13)33-17(19(27)28)6-16(29)18(25)26/h2-9,18-19H,29H2,1H3,(H,35,36)(H,31,32,34)/b16-6?,33-17-.

What are the key properties of 5-[4-[(4-amino-1,1,5,5-tetrafluoropent-3-en-2-ylidene)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide?

5-[4-[(4-amino-1,1,5,5-tetrafluoropent-3-en-2-ylidene)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide has a molecular weight of 541.87 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(4-amino-1,1,5,5-tetrafluoropent-3-en-2-ylidene)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide is sourced from PubChem (CID 162601543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).