2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(2-oxopyrrolidin-1-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C31H21Cl2F2N7O3S — CID 166081306

About 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(2-oxopyrrolidin-1-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(2-oxopyrrolidin-1-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 166081306) has the molecular formula C31H21Cl2F2N7O3S and a molecular weight of 680.52 g/mol. Its IUPAC name is 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(2-oxopyrrolidin-1-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(2-oxopyrrolidin-1-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• PubChem CID: 166081306
• Molecular Formula: C31H21Cl2F2N7O3S
• Molecular Weight: 680.52 g/mol
• Exact Mass: 679.08
• IUPAC Name: 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(2-oxopyrrolidin-1-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• SMILES: O=C1CCCN1c1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)c3n2)c2ccccc12
• InChI: InChI=1S/C31H21Cl2F2N7O3S/c32-18-6-3-8-24(27(18)33)46(44,45)40-20-11-10-19(34)29(28(20)35)39-31-30-21(36-16-37-31)12-13-25(38-30)42-15-23(41-14-4-9-26(41)43)17-5-1-2-7-22(17)42/h1-3,5-8,10-13,15-16,40H,4,9,14H2,(H,36,37,39)
• InChIKey: JHPPMHBWKLSFOC-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 122.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.52
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(2-oxopyrrolidin-1-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The IUPAC name of 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(2-oxopyrrolidin-1-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 166081306) is 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(2-oxopyrrolidin-1-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

What is the SMILES notation for 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(2-oxopyrrolidin-1-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The canonical SMILES for 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(2-oxopyrrolidin-1-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is O=C1CCCN1c1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)c3n2)c2ccccc12.

What is the InChIKey of 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(2-oxopyrrolidin-1-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The InChIKey is JHPPMHBWKLSFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Cl2F2N7O3S/c32-18-6-3-8-24(27(18)33)46(44,45)40-20-11-10-19(34)29(28(20)35)39-31-30-21(36-16-37-31)12-13-25(38-30)42-15-23(41-14-4-9-26(41)43)17-5-1-2-7-22(17)42/h1-3,5-8,10-13,15-16,40H,4,9,14H2,(H,36,37,39).

What are the key properties of 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(2-oxopyrrolidin-1-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(2-oxopyrrolidin-1-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 680.52 g/mol, XLogP of 7.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(2-oxopyrrolidin-1-yl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 166081306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).