pyrimidin-5-yl N-[1-[1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethylcarbamoyl]cyclopropyl]carbamate

C23H19ClF4N6O3 — CID 77153886

About pyrimidin-5-yl N-[1-[1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethylcarbamoyl]cyclopropyl]carbamate

pyrimidin-5-yl N-[1-[1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethylcarbamoyl]cyclopropyl]carbamate (PubChem CID 77153886) has the molecular formula C23H19ClF4N6O3 and a molecular weight of 538.89 g/mol. Its IUPAC name is pyrimidin-5-yl N-[1-[1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethylcarbamoyl]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: pyrimidin-5-yl N-[1-[1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethylcarbamoyl]cyclopropyl]carbamate
• PubChem CID: 77153886
• Molecular Formula: C23H19ClF4N6O3
• Molecular Weight: 538.89 g/mol
• Exact Mass: 538.11
• IUPAC Name: pyrimidin-5-yl N-[1-[1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethylcarbamoyl]cyclopropyl]carbamate
• SMILES: CC(NC(=O)C1(NC(=O)Oc2cncnc2)CC1)c1ncc(Nc2ccc(Cl)cc2C(F)(F)F)cc1F
• InChI: InChI=1S/C23H19ClF4N6O3/c1-12(32-20(35)22(4-5-22)34-21(36)37-15-9-29-11-30-10-15)19-17(25)7-14(8-31-19)33-18-3-2-13(24)6-16(18)23(26,27)28/h2-3,6-12,33H,4-5H2,1H3,(H,32,35)(H,34,36)
• InChIKey: WHFSPMOPRQKMQA-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.89
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of pyrimidin-5-yl N-[1-[1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethylcarbamoyl]cyclopropyl]carbamate?

The IUPAC name of pyrimidin-5-yl N-[1-[1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethylcarbamoyl]cyclopropyl]carbamate (CID 77153886) is pyrimidin-5-yl N-[1-[1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethylcarbamoyl]cyclopropyl]carbamate.

What is the SMILES notation for pyrimidin-5-yl N-[1-[1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethylcarbamoyl]cyclopropyl]carbamate?

The canonical SMILES for pyrimidin-5-yl N-[1-[1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethylcarbamoyl]cyclopropyl]carbamate is CC(NC(=O)C1(NC(=O)Oc2cncnc2)CC1)c1ncc(Nc2ccc(Cl)cc2C(F)(F)F)cc1F.

What is the InChIKey of pyrimidin-5-yl N-[1-[1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethylcarbamoyl]cyclopropyl]carbamate?

The InChIKey is WHFSPMOPRQKMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N6O3/c1-12(32-20(35)22(4-5-22)34-21(36)37-15-9-29-11-30-10-15)19-17(25)7-14(8-31-19)33-18-3-2-13(24)6-16(18)23(26,27)28/h2-3,6-12,33H,4-5H2,1H3,(H,32,35)(H,34,36).

What are the key properties of pyrimidin-5-yl N-[1-[1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethylcarbamoyl]cyclopropyl]carbamate?

pyrimidin-5-yl N-[1-[1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethylcarbamoyl]cyclopropyl]carbamate has a molecular weight of 538.89 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pyrimidin-5-yl N-[1-[1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethylcarbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 77153886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).