tert-butyl 7-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C34H38F3N7O5S — CID 167122151

About tert-butyl 7-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 167122151) has the molecular formula C34H38F3N7O5S and a molecular weight of 713.78 g/mol. Its IUPAC name is tert-butyl 7-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 167122151
• Molecular Formula: C34H38F3N7O5S
• Molecular Weight: 713.78 g/mol
• Exact Mass: 713.26
• IUPAC Name: tert-butyl 7-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cn1c(=O)c(-c2c(F)ccc(NS(=O)(=O)N3CC[C@@H](F)C3)c2F)cc2cnc(NCCc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)nc21
• InChI: InChI=1S/C34H38F3N7O5S/c1-34(2,3)49-33(46)43-13-10-21-6-5-20(15-23(21)18-43)9-12-38-32-39-17-22-16-25(31(45)42(4)30(22)40-32)28-26(36)7-8-27(29(28)37)41-50(47,48)44-14-11-24(35)19-44/h5-8,15-17,24,41H,9-14,18-19H2,1-4H3,(H,38,39,40)/t24-/m1/s1
• InChIKey: GUCQBGKLXBMNNH-XMMPIXPASA-N
• XLogP: 4.92
• TPSA: 138.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.78
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 7-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 167122151) is tert-butyl 7-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 7-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cn1c(=O)c(-c2c(F)ccc(NS(=O)(=O)N3CC[C@@H](F)C3)c2F)cc2cnc(NCCc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)nc21.

What is the InChIKey of tert-butyl 7-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is GUCQBGKLXBMNNH-XMMPIXPASA-N. The full InChI is InChI=1S/C34H38F3N7O5S/c1-34(2,3)49-33(46)43-13-10-21-6-5-20(15-23(21)18-43)9-12-38-32-39-17-22-16-25(31(45)42(4)30(22)40-32)28-26(36)7-8-27(29(28)37)41-50(47,48)44-14-11-24(35)19-44/h5-8,15-17,24,41H,9-14,18-19H2,1-4H3,(H,38,39,40)/t24-/m1/s1.

What are the key properties of tert-butyl 7-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 7-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 713.78 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 167122151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).