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

C29H28F2N6O2S — CID 155085444

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

N-[3-[cyclobutylidene-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide (PubChem CID 155085444) has the molecular formula C29H28F2N6O2S and a molecular weight of 562.65 g/mol. Its IUPAC name is N-[3-[cyclobutylidene-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[cyclobutylidene-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide
• PubChem CID: 155085444
• Molecular Formula: C29H28F2N6O2S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.20
• IUPAC Name: N-[3-[cyclobutylidene-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide
• SMILES: O=S(=O)(Nc1ccc(F)c(C(=C2CCC2)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F)N1CCCC1
• InChI: InChI=1S/C29H28F2N6O2S/c30-23-8-9-24(36-40(38,39)37-10-1-2-11-37)27(31)26(23)25(17-4-3-5-17)22-16-35-29-21(22)12-19(13-34-29)20-14-32-28(33-15-20)18-6-7-18/h8-9,12-16,18,36H,1-7,10-11H2,(H,34,35)
• InChIKey: QPTDYDVMDCIEJP-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[cyclobutylidene-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide (CID 155085444) is N-[3-[cyclobutylidene-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide.

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

The canonical SMILES for N-[3-[cyclobutylidene-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide is O=S(=O)(Nc1ccc(F)c(C(=C2CCC2)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F)N1CCCC1.

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

The InChIKey is QPTDYDVMDCIEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O2S/c30-23-8-9-24(36-40(38,39)37-10-1-2-11-37)27(31)26(23)25(17-4-3-5-17)22-16-35-29-21(22)12-19(13-34-29)20-14-32-28(33-15-20)18-6-7-18/h8-9,12-16,18,36H,1-7,10-11H2,(H,34,35).

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

N-[3-[cyclobutylidene-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide has a molecular weight of 562.65 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[cyclobutylidene-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 155085444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).