N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-oxo-1H-pyrimidine-5-carboxamide

C22H18ClF3N6O3 — CID 46898150

About N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-oxo-1H-pyrimidine-5-carboxamide

N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 46898150) has the molecular formula C22H18ClF3N6O3 and a molecular weight of 506.87 g/mol. Its IUPAC name is N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-oxo-1H-pyrimidine-5-carboxamide
• PubChem CID: 46898150
• Molecular Formula: C22H18ClF3N6O3
• Molecular Weight: 506.87 g/mol
• Exact Mass: 506.11
• IUPAC Name: N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-oxo-1H-pyrimidine-5-carboxamide
• SMILES: O=C(NC1(C(=O)NCc2ccc(Nc3ccc(Cl)cc3C(F)(F)F)cn2)CC1)c1cnc(=O)[nH]c1
• InChI: InChI=1S/C22H18ClF3N6O3/c23-13-1-4-17(16(7-13)22(24,25)26)31-15-3-2-14(27-11-15)10-28-19(34)21(5-6-21)32-18(33)12-8-29-20(35)30-9-12/h1-4,7-9,11,31H,5-6,10H2,(H,28,34)(H,32,33)(H,29,30,35)
• InChIKey: JTBBOOWSDMMLSF-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.87
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-oxo-1H-pyrimidine-5-carboxamide?

The IUPAC name of N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-oxo-1H-pyrimidine-5-carboxamide (CID 46898150) is N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-oxo-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-oxo-1H-pyrimidine-5-carboxamide?

The canonical SMILES for N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-oxo-1H-pyrimidine-5-carboxamide is O=C(NC1(C(=O)NCc2ccc(Nc3ccc(Cl)cc3C(F)(F)F)cn2)CC1)c1cnc(=O)[nH]c1.

What is the InChIKey of N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-oxo-1H-pyrimidine-5-carboxamide?

The InChIKey is JTBBOOWSDMMLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N6O3/c23-13-1-4-17(16(7-13)22(24,25)26)31-15-3-2-14(27-11-15)10-28-19(34)21(5-6-21)32-18(33)12-8-29-20(35)30-9-12/h1-4,7-9,11,31H,5-6,10H2,(H,28,34)(H,32,33)(H,29,30,35).

What are the key properties of N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-oxo-1H-pyrimidine-5-carboxamide?

N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 506.87 g/mol, XLogP of 3.16, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 46898150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).