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

C22H22ClF2N7O3S — CID 139564813

About N-[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]-2-[1-[[6-(3-hydroxypyrrolidin-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-hydroxypyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 139564813) has the molecular formula C22H22ClF2N7O3S and a molecular weight of 537.98 g/mol. Its IUPAC name is N-[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]-2-[1-[[6-(3-hydroxypyrrolidin-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-hydroxypyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 139564813
• Molecular Formula: C22H22ClF2N7O3S
• Molecular Weight: 537.98 g/mol
• Exact Mass: 537.12
• IUPAC Name: N-[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]-2-[1-[[6-(3-hydroxypyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1cc(N2CCC(O)C2)ncn1)c1ncc(C(=O)Nc2cc(C(C)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C22H22ClF2N7O3S/c1-11(30-19(34)15-6-18(29-10-28-15)32-4-3-12(33)9-32)21-27-8-16(36-21)20(35)31-17-5-13(22(2,24)25)14(23)7-26-17/h5-8,10-12,33H,3-4,9H2,1-2H3,(H,30,34)(H,26,31,35)
• InChIKey: PRQMUZADXHNIKI-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 133.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.98
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
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-hydroxypyrrolidin-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-hydroxypyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 139564813) is N-[5-chloro-4-(1,1-difluoroethyl)-2-pyridinyl]-2-[1-[[6-(3-hydroxypyrrolidin-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-hydroxypyrrolidin-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-hydroxypyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1cc(N2CCC(O)C2)ncn1)c1ncc(C(=O)Nc2cc(C(C)(F)F)c(Cl)cn2)s1.

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

The InChIKey is PRQMUZADXHNIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N7O3S/c1-11(30-19(34)15-6-18(29-10-28-15)32-4-3-12(33)9-32)21-27-8-16(36-21)20(35)31-17-5-13(22(2,24)25)14(23)7-26-17/h5-8,10-12,33H,3-4,9H2,1-2H3,(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-hydroxypyrrolidin-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-hydroxypyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 537.98 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 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-hydroxypyrrolidin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 139564813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).