6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide

C21H24F2N8O3S — CID 167425499

About 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide

6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 167425499) has the molecular formula C21H24F2N8O3S and a molecular weight of 506.54 g/mol. Its IUPAC name is 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
• PubChem CID: 167425499
• Molecular Formula: C21H24F2N8O3S
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.17
• IUPAC Name: 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
• SMILES: CC(C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NCC(F)F
• InChI: InChI=1S/C21H24F2N8O3S/c1-12(2)28-16-7-19(25-9-15(16)21(32)26-10-17(22)23)29-18-5-6-24-20(30-18)13-8-27-31(11-13)35(33,34)14-3-4-14/h5-9,11-12,14,17H,3-4,10H2,1-2H3,(H,26,32)(H2,24,25,28,29,30)
• InChIKey: OMQUNDMIQDVBJV-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 143.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?

The IUPAC name of 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 167425499) is 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide.

What is the SMILES notation for 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?

The canonical SMILES for 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)NCC(F)F.

What is the InChIKey of 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?

The InChIKey is OMQUNDMIQDVBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N8O3S/c1-12(2)28-16-7-19(25-9-15(16)21(32)26-10-17(22)23)29-18-5-6-24-20(30-18)13-8-27-31(11-13)35(33,34)14-3-4-14/h5-9,11-12,14,17H,3-4,10H2,1-2H3,(H,26,32)(H2,24,25,28,29,30).

What are the key properties of 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?

6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 506.54 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 167425499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).