N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrazol-5-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

C20H15ClF3N9O2S — CID 76568996

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrazol-5-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrazol-5-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 76568996) has the molecular formula C20H15ClF3N9O2S and a molecular weight of 537.92 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrazol-5-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrazol-5-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 76568996
• Molecular Formula: C20H15ClF3N9O2S
• Molecular Weight: 537.92 g/mol
• Exact Mass: 537.07
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrazol-5-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1cc(Nc2ccn[nH]2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C20H15ClF3N9O2S/c1-9(30-17(34)12-5-16(28-8-27-12)31-14-2-3-29-33-14)19-26-7-13(36-19)18(35)32-15-4-10(20(22,23)24)11(21)6-25-15/h2-9H,1H3,(H,30,34)(H,25,32,35)(H2,27,28,29,31,33)
• InChIKey: IYZCMLCHMFWZIL-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 150.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.92
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrazol-5-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrazol-5-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 76568996) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrazol-5-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrazol-5-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrazol-5-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1cc(Nc2ccn[nH]2)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-[1-[[6-(1H-pyrazol-5-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is IYZCMLCHMFWZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N9O2S/c1-9(30-17(34)12-5-16(28-8-27-12)31-14-2-3-29-33-14)19-26-7-13(36-19)18(35)32-15-4-10(20(22,23)24)11(21)6-25-15/h2-9H,1H3,(H,30,34)(H,25,32,35)(H2,27,28,29,31,33).

What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrazol-5-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrazol-5-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 537.92 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(1H-pyrazol-5-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 76568996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).