N-[3-[1-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide

C27H26F2N6O2S — CID 142574756

About N-[3-[1-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide

N-[3-[1-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide (PubChem CID 142574756) has the molecular formula C27H26F2N6O2S and a molecular weight of 536.61 g/mol. Its IUPAC name is N-[3-[1-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide
• PubChem CID: 142574756
• Molecular Formula: C27H26F2N6O2S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.18
• IUPAC Name: N-[3-[1-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide
• SMILES: O=S(=O)(Nc1ccc(F)c(C2(c3c[nH]c4ncc(-c5cnc(C6CC6)nc5)cc34)CC2)c1F)N1CCCC1
• InChI: InChI=1S/C27H26F2N6O2S/c28-21-5-6-22(34-38(36,37)35-9-1-2-10-35)24(29)23(21)27(7-8-27)20-15-33-26-19(20)11-17(12-32-26)18-13-30-25(31-14-18)16-3-4-16/h5-6,11-16,34H,1-4,7-10H2,(H,32,33)
• InChIKey: RLXSMNCXGPRHML-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide?

The IUPAC name of N-[3-[1-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide (CID 142574756) is N-[3-[1-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide.

What is the SMILES notation for N-[3-[1-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide?

The canonical SMILES for N-[3-[1-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide is O=S(=O)(Nc1ccc(F)c(C2(c3c[nH]c4ncc(-c5cnc(C6CC6)nc5)cc34)CC2)c1F)N1CCCC1.

What is the InChIKey of N-[3-[1-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide?

The InChIKey is RLXSMNCXGPRHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O2S/c28-21-5-6-22(34-38(36,37)35-9-1-2-10-35)24(29)23(21)27(7-8-27)20-15-33-26-19(20)11-17(12-32-26)18-13-30-25(31-14-18)16-3-4-16/h5-6,11-16,34H,1-4,7-10H2,(H,32,33).

What are the key properties of N-[3-[1-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide?

N-[3-[1-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide has a molecular weight of 536.61 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]cyclopropyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 142574756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).