N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[(3Z,5Z)-2-fluorohepta-1,3,5-trien-3-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

C24H19ClF4N6O2S — CID 89210368

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[(3Z,5Z)-2-fluorohepta-1,3,5-trien-3-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[(3Z,5Z)-2-fluorohepta-1,3,5-trien-3-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 89210368) has the molecular formula C24H19ClF4N6O2S and a molecular weight of 566.97 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[(3Z,5Z)-2-fluorohepta-1,3,5-trien-3-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[(3Z,5Z)-2-fluorohepta-1,3,5-trien-3-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 89210368
• Molecular Formula: C24H19ClF4N6O2S
• Molecular Weight: 566.97 g/mol
• Exact Mass: 566.09
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[(3Z,5Z)-2-fluorohepta-1,3,5-trien-3-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: C=C(F)/C(=C\C=C/C)c1cc(C(=O)N[C@H](C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1
• InChI: InChI=1S/C24H19ClF4N6O2S/c1-4-5-6-14(12(2)26)17-8-18(33-11-32-17)21(36)34-13(3)23-31-10-19(38-23)22(37)35-20-7-15(24(27,28)29)16(25)9-30-20/h4-11,13H,2H2,1,3H3,(H,34,36)(H,30,35,37)/b5-4-,14-6+/t13-/m1/s1
• InChIKey: SGVMPTAPSSETKT-YLBVZHLDSA-N
• XLogP: 6.19
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.97
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[(3Z,5Z)-2-fluorohepta-1,3,5-trien-3-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[(3Z,5Z)-2-fluorohepta-1,3,5-trien-3-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 89210368) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[(3Z,5Z)-2-fluorohepta-1,3,5-trien-3-yl]pyrimidine-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-[[6-[(3Z,5Z)-2-fluorohepta-1,3,5-trien-3-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[(3Z,5Z)-2-fluorohepta-1,3,5-trien-3-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is C=C(F)/C(=C\C=C/C)c1cc(C(=O)N[C@H](C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)ncn1.

What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[(3Z,5Z)-2-fluorohepta-1,3,5-trien-3-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is SGVMPTAPSSETKT-YLBVZHLDSA-N. The full InChI is InChI=1S/C24H19ClF4N6O2S/c1-4-5-6-14(12(2)26)17-8-18(33-11-32-17)21(36)34-13(3)23-31-10-19(38-23)22(37)35-20-7-15(24(27,28)29)16(25)9-30-20/h4-11,13H,2H2,1,3H3,(H,34,36)(H,30,35,37)/b5-4-,14-6+/t13-/m1/s1.

What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[(3Z,5Z)-2-fluorohepta-1,3,5-trien-3-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[(3Z,5Z)-2-fluorohepta-1,3,5-trien-3-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 566.97 g/mol, XLogP of 6.19, 8 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-[[6-[(3Z,5Z)-2-fluorohepta-1,3,5-trien-3-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 89210368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).