1-cyano-N-[6-(cyclopropanecarbonylamino)-4-[3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

C22H16F6N4O2 — CID 134268872

About 1-cyano-N-[6-(cyclopropanecarbonylamino)-4-[3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

1-cyano-N-[6-(cyclopropanecarbonylamino)-4-[3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 134268872) has the molecular formula C22H16F6N4O2 and a molecular weight of 482.38 g/mol. Its IUPAC name is 1-cyano-N-[6-(cyclopropanecarbonylamino)-4-[3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-cyano-N-[6-(cyclopropanecarbonylamino)-4-[3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 134268872
• Molecular Formula: C22H16F6N4O2
• Molecular Weight: 482.38 g/mol
• Exact Mass: 482.12
• IUPAC Name: 1-cyano-N-[6-(cyclopropanecarbonylamino)-4-[3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: N#CC1(C(=O)Nc2cc(-c3ccc(C(F)(F)C(F)(F)F)c(F)c3)cc(NC(=O)C3CC3)n2)CC1
• InChI: InChI=1S/C22H16F6N4O2/c23-15-7-12(3-4-14(15)21(24,25)22(26,27)28)13-8-16(31-18(33)11-1-2-11)30-17(9-13)32-19(34)20(10-29)5-6-20/h3-4,7-9,11H,1-2,5-6H2,(H2,30,31,32,33,34)
• InChIKey: YKPJTYTUZODAGA-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 94.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.38
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[6-(cyclopropanecarbonylamino)-4-[3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-cyano-N-[6-(cyclopropanecarbonylamino)-4-[3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 134268872) is 1-cyano-N-[6-(cyclopropanecarbonylamino)-4-[3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-cyano-N-[6-(cyclopropanecarbonylamino)-4-[3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-cyano-N-[6-(cyclopropanecarbonylamino)-4-[3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is N#CC1(C(=O)Nc2cc(-c3ccc(C(F)(F)C(F)(F)F)c(F)c3)cc(NC(=O)C3CC3)n2)CC1.

What is the InChIKey of 1-cyano-N-[6-(cyclopropanecarbonylamino)-4-[3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is YKPJTYTUZODAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O2/c23-15-7-12(3-4-14(15)21(24,25)22(26,27)28)13-8-16(31-18(33)11-1-2-11)30-17(9-13)32-19(34)20(10-29)5-6-20/h3-4,7-9,11H,1-2,5-6H2,(H2,30,31,32,33,34).

What are the key properties of 1-cyano-N-[6-(cyclopropanecarbonylamino)-4-[3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

1-cyano-N-[6-(cyclopropanecarbonylamino)-4-[3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 482.38 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-N-[6-(cyclopropanecarbonylamino)-4-[3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134268872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).