N-[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]-2-[1-[[6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

C22H19ClF2N8O2S — CID 129090966

About N-[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]-2-[1-[[6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]-2-[1-[[6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 129090966) has the molecular formula C22H19ClF2N8O2S and a molecular weight of 532.96 g/mol. Its IUPAC name is N-[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]-2-[1-[[6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]-2-[1-[[6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 129090966
• Molecular Formula: C22H19ClF2N8O2S
• Molecular Weight: 532.96 g/mol
• Exact Mass: 532.10
• IUPAC Name: N-[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]-2-[1-[[6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1ccn(-c2cc(C(=O)NC(C)c3ncc(C(=O)Nc4cc(C(C)(F)F)c(Cl)cn4)s3)ncn2)n1
• InChI: InChI=1S/C22H19ClF2N8O2S/c1-11-4-5-33(32-11)18-7-15(28-10-29-18)19(34)30-12(2)21-27-9-16(36-21)20(35)31-17-6-13(22(3,24)25)14(23)8-26-17/h4-10,12H,1-3H3,(H,30,34)(H,26,31,35)
• InChIKey: BYKHRLSTWVPSGX-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.96
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]-2-[1-[[6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 129090966) is N-[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]-2-[1-[[6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]-2-[1-[[6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is Cc1ccn(-c2cc(C(=O)NC(C)c3ncc(C(=O)Nc4cc(C(C)(F)F)c(Cl)cn4)s3)ncn2)n1.

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

The InChIKey is BYKHRLSTWVPSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N8O2S/c1-11-4-5-33(32-11)18-7-15(28-10-29-18)19(34)30-12(2)21-27-9-16(36-21)20(35)31-17-6-13(22(3,24)25)14(23)8-26-17/h4-10,12H,1-3H3,(H,30,34)(H,26,31,35).

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

N-[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]-2-[1-[[6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 532.96 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]-2-[1-[[6-(3-methylpyrazol-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129090966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).