N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[(Z)-prop-1-enyl]-prop-1-en-2-ylamino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

C23H22F3N7O3S — CID 139564785

About N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[(Z)-prop-1-enyl]-prop-1-en-2-ylamino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[(Z)-prop-1-enyl]-prop-1-en-2-ylamino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 139564785) has the molecular formula C23H22F3N7O3S and a molecular weight of 533.54 g/mol. Its IUPAC name is N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[(Z)-prop-1-enyl]-prop-1-en-2-ylamino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[(Z)-prop-1-enyl]-prop-1-en-2-ylamino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 139564785
• Molecular Formula: C23H22F3N7O3S
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.15
• IUPAC Name: N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[(Z)-prop-1-enyl]-prop-1-en-2-ylamino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: C=C(C)N(/C=C\C)c1cc(C(=O)N[C@H](C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(O)cn3)s2)ncn1
• InChI: InChI=1S/C23H22F3N7O3S/c1-5-6-33(12(2)3)19-8-15(29-11-30-19)20(35)31-13(4)22-28-10-17(37-22)21(36)32-18-7-14(23(24,25)26)16(34)9-27-18/h5-11,13,34H,2H2,1,3-4H3,(H,31,35)(H,27,32,36)/b6-5-/t13-/m1/s1
• InChIKey: WXZYHKJFOSAETF-CFHLNLSMSA-N
• XLogP: 4.67
• TPSA: 133.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[(Z)-prop-1-enyl]-prop-1-en-2-ylamino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[(Z)-prop-1-enyl]-prop-1-en-2-ylamino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 139564785) is N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[(Z)-prop-1-enyl]-prop-1-en-2-ylamino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[(Z)-prop-1-enyl]-prop-1-en-2-ylamino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

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

What is the InChIKey of N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[(Z)-prop-1-enyl]-prop-1-en-2-ylamino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is WXZYHKJFOSAETF-CFHLNLSMSA-N. The full InChI is InChI=1S/C23H22F3N7O3S/c1-5-6-33(12(2)3)19-8-15(29-11-30-19)20(35)31-13(4)22-28-10-17(37-22)21(36)32-18-7-14(23(24,25)26)16(34)9-27-18/h5-11,13,34H,2H2,1,3-4H3,(H,31,35)(H,27,32,36)/b6-5-/t13-/m1/s1.

What are the key properties of N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[(Z)-prop-1-enyl]-prop-1-en-2-ylamino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[(Z)-prop-1-enyl]-prop-1-en-2-ylamino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 533.54 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[6-[[(Z)-prop-1-enyl]-prop-1-en-2-ylamino]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 139564785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).