N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide

C30H27F2N9O2S — CID 136946030

About N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide

N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide (PubChem CID 136946030) has the molecular formula C30H27F2N9O2S and a molecular weight of 615.67 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide
• PubChem CID: 136946030
• Molecular Formula: C30H27F2N9O2S
• Molecular Weight: 615.67 g/mol
• Exact Mass: 615.20
• IUPAC Name: N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide
• SMILES: CS(=O)(=O)NCc1cc(F)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(CN7CCCC7)c6)c(F)c45)[nH]c23)c1
• InChI: InChI=1S/C30H27F2N9O2S/c1-44(42,43)36-13-17-8-19(11-21(31)10-17)22-4-5-34-29-26(22)37-30(38-29)27-24-25(32)23(15-35-28(24)40-39-27)20-9-18(12-33-14-20)16-41-6-2-3-7-41/h4-5,8-12,14-15,36H,2-3,6-7,13,16H2,1H3,(H,34,37,38)(H,35,39,40)
• InChIKey: NAOKTMHTLMIBPT-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 145.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.67
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide?

The IUPAC name of N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide (CID 136946030) is N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide?

The canonical SMILES for N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(CN7CCCC7)c6)c(F)c45)[nH]c23)c1.

What is the InChIKey of N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide?

The InChIKey is NAOKTMHTLMIBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N9O2S/c1-44(42,43)36-13-17-8-19(11-21(31)10-17)22-4-5-34-29-26(22)37-30(38-29)27-24-25(32)23(15-35-28(24)40-39-27)20-9-18(12-33-14-20)16-41-6-2-3-7-41/h4-5,8-12,14-15,36H,2-3,6-7,13,16H2,1H3,(H,34,37,38)(H,35,39,40).

What are the key properties of N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide?

N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 615.67 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-5-[2-[4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 136946030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).