5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazole-3-carboxamide

C31H35F2N9O3 — CID 59173603

About 5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazole-3-carboxamide

5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazole-3-carboxamide (PubChem CID 59173603) has the molecular formula C31H35F2N9O3 and a molecular weight of 619.68 g/mol. Its IUPAC name is 5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazole-3-carboxamide
• PubChem CID: 59173603
• Molecular Formula: C31H35F2N9O3
• Molecular Weight: 619.68 g/mol
• Exact Mass: 619.28
• IUPAC Name: 5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazole-3-carboxamide
• SMILES: CNC(=O)c1cc(Nc2cc(NC(=O)c3cccc(C(C)(F)F)c3)ccc2C)n(-c2cc(NCCN3CCOCC3)ncn2)n1
• InChI: InChI=1S/C31H35F2N9O3/c1-20-7-8-23(38-29(43)21-5-4-6-22(15-21)31(2,32)33)16-24(20)39-28-17-25(30(44)34-3)40-42(28)27-18-26(36-19-37-27)35-9-10-41-11-13-45-14-12-41/h4-8,15-19,39H,9-14H2,1-3H3,(H,34,44)(H,38,43)(H,35,36,37)
• InChIKey: BDCBPEJYAPOHIA-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 138.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazole-3-carboxamide?

The IUPAC name of 5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazole-3-carboxamide (CID 59173603) is 5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazole-3-carboxamide?

The canonical SMILES for 5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazole-3-carboxamide is CNC(=O)c1cc(Nc2cc(NC(=O)c3cccc(C(C)(F)F)c3)ccc2C)n(-c2cc(NCCN3CCOCC3)ncn2)n1.

What is the InChIKey of 5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazole-3-carboxamide?

The InChIKey is BDCBPEJYAPOHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N9O3/c1-20-7-8-23(38-29(43)21-5-4-6-22(15-21)31(2,32)33)16-24(20)39-28-17-25(30(44)34-3)40-42(28)27-18-26(36-19-37-27)35-9-10-41-11-13-45-14-12-41/h4-8,15-19,39H,9-14H2,1-3H3,(H,34,44)(H,38,43)(H,35,36,37).

What are the key properties of 5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazole-3-carboxamide?

5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazole-3-carboxamide has a molecular weight of 619.68 g/mol, XLogP of 4.18, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-methylanilino]-N-methyl-1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 59173603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).