N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(2-pyridin-4-yl-2H-pyrrole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

C22H16ClF3N6O2S — CID 70871823

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(2-pyridin-4-yl-2H-pyrrole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(2-pyridin-4-yl-2H-pyrrole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 70871823) has the molecular formula C22H16ClF3N6O2S and a molecular weight of 520.92 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(2-pyridin-4-yl-2H-pyrrole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(2-pyridin-4-yl-2H-pyrrole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 70871823
• Molecular Formula: C22H16ClF3N6O2S
• Molecular Weight: 520.92 g/mol
• Exact Mass: 520.07
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(2-pyridin-4-yl-2H-pyrrole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: C[C@@H](NC(=O)C1=CC(c2ccncc2)N=C1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C22H16ClF3N6O2S/c1-11(31-19(33)13-6-16(28-8-13)12-2-4-27-5-3-12)21-30-10-17(35-21)20(34)32-18-7-14(22(24,25)26)15(23)9-29-18/h2-11,16H,1H3,(H,31,33)(H,29,32,34)/t11-,16?/m1/s1
• InChIKey: VIMXYKREPLZCAN-ZVDHGWRTSA-N
• XLogP: 4.79
• TPSA: 109.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.92
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(2-pyridin-4-yl-2H-pyrrole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(2-pyridin-4-yl-2H-pyrrole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 70871823) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(2-pyridin-4-yl-2H-pyrrole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(2-pyridin-4-yl-2H-pyrrole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(2-pyridin-4-yl-2H-pyrrole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is C[C@@H](NC(=O)C1=CC(c2ccncc2)N=C1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(2-pyridin-4-yl-2H-pyrrole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is VIMXYKREPLZCAN-ZVDHGWRTSA-N. The full InChI is InChI=1S/C22H16ClF3N6O2S/c1-11(31-19(33)13-6-16(28-8-13)12-2-4-27-5-3-12)21-30-10-17(35-21)20(34)32-18-7-14(22(24,25)26)15(23)9-29-18/h2-11,16H,1H3,(H,31,33)(H,29,32,34)/t11-,16?/m1/s1.

What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(2-pyridin-4-yl-2H-pyrrole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(2-pyridin-4-yl-2H-pyrrole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 520.92 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[(2-pyridin-4-yl-2H-pyrrole-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 70871823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).