N-[1-[[(1S)-1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]pyrimidine-5-carboxamide

C23H19ClF4N6O2 — CID 59496484

About N-[1-[[(1S)-1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]pyrimidine-5-carboxamide

N-[1-[[(1S)-1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]pyrimidine-5-carboxamide (PubChem CID 59496484) has the molecular formula C23H19ClF4N6O2 and a molecular weight of 522.89 g/mol. Its IUPAC name is N-[1-[[(1S)-1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(1S)-1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]pyrimidine-5-carboxamide
• PubChem CID: 59496484
• Molecular Formula: C23H19ClF4N6O2
• Molecular Weight: 522.89 g/mol
• Exact Mass: 522.12
• IUPAC Name: N-[1-[[(1S)-1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]pyrimidine-5-carboxamide
• SMILES: C[C@H](NC(=O)C1(NC(=O)c2cncnc2)CC1)c1ncc(Nc2ccc(Cl)cc2C(F)(F)F)cc1F
• InChI: InChI=1S/C23H19ClF4N6O2/c1-12(32-21(36)22(4-5-22)34-20(35)13-8-29-11-30-9-13)19-17(25)7-15(10-31-19)33-18-3-2-14(24)6-16(18)23(26,27)28/h2-3,6-12,33H,4-5H2,1H3,(H,32,36)(H,34,35)/t12-/m0/s1
• InChIKey: YQUGQPLSVVEERL-LBPRGKRZSA-N
• XLogP: 4.57
• TPSA: 108.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.89
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1S)-1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]pyrimidine-5-carboxamide?

The IUPAC name of N-[1-[[(1S)-1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]pyrimidine-5-carboxamide (CID 59496484) is N-[1-[[(1S)-1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[1-[[(1S)-1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[1-[[(1S)-1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]pyrimidine-5-carboxamide is C[C@H](NC(=O)C1(NC(=O)c2cncnc2)CC1)c1ncc(Nc2ccc(Cl)cc2C(F)(F)F)cc1F.

What is the InChIKey of N-[1-[[(1S)-1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]pyrimidine-5-carboxamide?

The InChIKey is YQUGQPLSVVEERL-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H19ClF4N6O2/c1-12(32-21(36)22(4-5-22)34-20(35)13-8-29-11-30-9-13)19-17(25)7-15(10-31-19)33-18-3-2-14(24)6-16(18)23(26,27)28/h2-3,6-12,33H,4-5H2,1H3,(H,32,36)(H,34,35)/t12-/m0/s1.

What are the key properties of N-[1-[[(1S)-1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]pyrimidine-5-carboxamide?

N-[1-[[(1S)-1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]pyrimidine-5-carboxamide has a molecular weight of 522.89 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(1S)-1-[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]cyclopropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 59496484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).