1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-chloro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide

C24H20ClF4N5O2 — CID 158430011

About 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-chloro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide

1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-chloro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide (PubChem CID 158430011) has the molecular formula C24H20ClF4N5O2 and a molecular weight of 521.90 g/mol. Its IUPAC name is 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-chloro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-chloro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
• PubChem CID: 158430011
• Molecular Formula: C24H20ClF4N5O2
• Molecular Weight: 521.90 g/mol
• Exact Mass: 521.12
• IUPAC Name: 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-chloro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
• SMILES: Nc1cncc(C(=O)CC2(C(=O)NCc3ncc(Nc4ccc(F)cc4C(F)(F)F)cc3Cl)CC2)c1
• InChI: InChI=1S/C24H20ClF4N5O2/c25-18-7-16(34-19-2-1-14(26)6-17(19)24(27,28)29)11-32-20(18)12-33-22(36)23(3-4-23)8-21(35)13-5-15(30)10-31-9-13/h1-2,5-7,9-11,34H,3-4,8,12,30H2,(H,33,36)
• InChIKey: HBNQJFFIWCRNIE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 110.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.90
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-chloro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-chloro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide (CID 158430011) is 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-chloro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-chloro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-chloro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide is Nc1cncc(C(=O)CC2(C(=O)NCc3ncc(Nc4ccc(F)cc4C(F)(F)F)cc3Cl)CC2)c1.

What is the InChIKey of 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-chloro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?

The InChIKey is HBNQJFFIWCRNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF4N5O2/c25-18-7-16(34-19-2-1-14(26)6-17(19)24(27,28)29)11-32-20(18)12-33-22(36)23(3-4-23)8-21(35)13-5-15(30)10-31-9-13/h1-2,5-7,9-11,34H,3-4,8,12,30H2,(H,33,36).

What are the key properties of 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-chloro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?

1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-chloro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 521.90 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-amino-3-pyridinyl)-2-oxoethyl]-N-[[3-chloro-5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 158430011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).