N-[3-[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide;N-[3-[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

C48H38F8N10O6S2 — CID 126713689

About N-[3-[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide;N-[3-[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide

N-[3-[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide;N-[3-[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 126713689) has the molecular formula C48H38F8N10O6S2 and a molecular weight of 1067.01 g/mol. Its IUPAC name is N-[3-[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide;N-[3-[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide;N-[3-[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
• PubChem CID: 126713689
• Molecular Formula: C48H38F8N10O6S2
• Molecular Weight: 1067.01 g/mol
• Exact Mass: 1066.23
• IUPAC Name: N-[3-[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide;N-[3-[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
• SMILES: C[C@@H](Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c12)C1CC1.C[C@H](Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c12)C1CC1
• InChI: InChI=1S/2C24H19F4N5O3S/c2*1-11(12-2-3-12)32-24-19-14(9-29-23(19)30-10-31-24)22(34)20-16(27)6-7-17(21(20)28)33-37(35,36)18-8-13(25)4-5-15(18)26/h2*4-12,33H,2-3H2,1H3,(H2,29,30,31,32)/t2*11-/m10/s1
• InChIKey: VXPJGAJCNRIXDM-FGYXOPSTSA-N
• XLogP: 9.51
• TPSA: 233.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1067.01
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide;N-[3-[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

The IUPAC name of N-[3-[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide;N-[3-[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide (CID 126713689) is N-[3-[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide;N-[3-[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide.

What is the SMILES notation for N-[3-[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide;N-[3-[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

The canonical SMILES for N-[3-[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide;N-[3-[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is C[C@@H](Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c12)C1CC1.C[C@H](Nc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c12)C1CC1.

What is the InChIKey of N-[3-[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide;N-[3-[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

The InChIKey is VXPJGAJCNRIXDM-FGYXOPSTSA-N. The full InChI is InChI=1S/2C24H19F4N5O3S/c2*1-11(12-2-3-12)32-24-19-14(9-29-23(19)30-10-31-24)22(34)20-16(27)6-7-17(21(20)28)33-37(35,36)18-8-13(25)4-5-15(18)26/h2*4-12,33H,2-3H2,1H3,(H2,29,30,31,32)/t2*11-/m10/s1.

What are the key properties of N-[3-[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide;N-[3-[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide?

N-[3-[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide;N-[3-[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 1067.01 g/mol, XLogP of 9.51, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide;N-[3-[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 126713689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).