2,3-dichloro-N-[2,4-difluoro-3-[[6-[4-[(3R)-3-hydroxypyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C29H21Cl2F2N9O3S — CID 171459522

About 2,3-dichloro-N-[2,4-difluoro-3-[[6-[4-[(3R)-3-hydroxypyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

2,3-dichloro-N-[2,4-difluoro-3-[[6-[4-[(3R)-3-hydroxypyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 171459522) has the molecular formula C29H21Cl2F2N9O3S and a molecular weight of 684.52 g/mol. Its IUPAC name is 2,3-dichloro-N-[2,4-difluoro-3-[[6-[4-[(3R)-3-hydroxypyrrolidin-1-yl]imidazo[4,5-c]pyridin-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-[4-[(3R)-3-hydroxypyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• PubChem CID: 171459522
• Molecular Formula: C29H21Cl2F2N9O3S
• Molecular Weight: 684.52 g/mol
• Exact Mass: 683.08
• IUPAC Name: 2,3-dichloro-N-[2,4-difluoro-3-[[6-[4-[(3R)-3-hydroxypyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(F)c(Nc2ncnc3ccc(-n4cnc5c(N6CC[C@@H](O)C6)nccc54)nc23)c1F)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C29H21Cl2F2N9O3S/c30-16-2-1-3-21(23(16)31)46(44,45)40-18-5-4-17(32)25(24(18)33)39-28-26-19(35-13-36-28)6-7-22(38-26)42-14-37-27-20(42)8-10-34-29(27)41-11-9-15(43)12-41/h1-8,10,13-15,40,43H,9,11-12H2,(H,35,36,39)/t15-/m1/s1
• InChIKey: QYQYFOCSAWUDSX-OAHLLOKOSA-N
• XLogP: 5.46
• TPSA: 151.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.52
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2,4-difluoro-3-[[6-[4-[(3R)-3-hydroxypyrrolidin-1-yl]imidazo[4,5-c]pyridin-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-[4-[(3R)-3-hydroxypyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 171459522) is 2,3-dichloro-N-[2,4-difluoro-3-[[6-[4-[(3R)-3-hydroxypyrrolidin-1-yl]imidazo[4,5-c]pyridin-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-[4-[(3R)-3-hydroxypyrrolidin-1-yl]imidazo[4,5-c]pyridin-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-[4-[(3R)-3-hydroxypyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncnc3ccc(-n4cnc5c(N6CC[C@@H](O)C6)nccc54)nc23)c1F)c1cccc(Cl)c1Cl.

What is the InChIKey of 2,3-dichloro-N-[2,4-difluoro-3-[[6-[4-[(3R)-3-hydroxypyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The InChIKey is QYQYFOCSAWUDSX-OAHLLOKOSA-N. The full InChI is InChI=1S/C29H21Cl2F2N9O3S/c30-16-2-1-3-21(23(16)31)46(44,45)40-18-5-4-17(32)25(24(18)33)39-28-26-19(35-13-36-28)6-7-22(38-26)42-14-37-27-20(42)8-10-34-29(27)41-11-9-15(43)12-41/h1-8,10,13-15,40,43H,9,11-12H2,(H,35,36,39)/t15-/m1/s1.

What are the key properties of 2,3-dichloro-N-[2,4-difluoro-3-[[6-[4-[(3R)-3-hydroxypyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

2,3-dichloro-N-[2,4-difluoro-3-[[6-[4-[(3R)-3-hydroxypyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 684.52 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-N-[2,4-difluoro-3-[[6-[4-[(3R)-3-hydroxypyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 171459522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).