N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide

C25H17ClF3N7O2S — CID 153067982

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 153067982) has the molecular formula C25H17ClF3N7O2S and a molecular weight of 571.97 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 153067982
• Molecular Formula: C25H17ClF3N7O2S
• Molecular Weight: 571.97 g/mol
• Exact Mass: 571.08
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: CC(CC(=O)c1cc(-c2cnc3[nH]ccc3c2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C25H17ClF3N7O2S/c1-12(4-19(37)18-7-17(34-11-35-18)14-5-13-2-3-30-22(13)32-8-14)24-33-10-20(39-24)23(38)36-21-6-15(25(27,28)29)16(26)9-31-21/h2-3,5-12H,4H2,1H3,(H,30,32)(H,31,36,38)
• InChIKey: VKTOLUASFYKPDW-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.97
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide (CID 153067982) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide is CC(CC(=O)c1cc(-c2cnc3[nH]ccc3c2)ncn1)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-[4-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is VKTOLUASFYKPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N7O2S/c1-12(4-19(37)18-7-17(34-11-35-18)14-5-13-2-3-30-22(13)32-8-14)24-33-10-20(39-24)23(38)36-21-6-15(25(27,28)29)16(26)9-31-21/h2-3,5-12H,4H2,1H3,(H,30,32)(H,31,36,38).

What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 571.97 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 153067982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).