bis(carbon dioxide);bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);bis((2R)-2,3-dihydroxypropanoic acid)

C62H74F10N8O14 — CID 158281951

About bis(carbon dioxide);bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);bis((2R)-2,3-dihydroxypropanoic acid)

bis(carbon dioxide);bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);bis((2R)-2,3-dihydroxypropanoic acid) (PubChem CID 158281951) has the molecular formula C62H74F10N8O14 and a molecular weight of 1345.30 g/mol. Its IUPAC name is bis(carbon dioxide);bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);bis((2R)-2,3-dihydroxypropanoic acid).

Molecular Properties

• Compound Name: bis(carbon dioxide);bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);bis((2R)-2,3-dihydroxypropanoic acid)
• PubChem CID: 158281951
• Molecular Formula: C62H74F10N8O14
• Molecular Weight: 1345.30 g/mol
• Exact Mass: 1344.52
• IUPAC Name: bis(carbon dioxide);bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);bis((2R)-2,3-dihydroxypropanoic acid)
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO.O=C(O)[C@H](O)CO.O=C(O)[C@H](O)CO.O=C=O.O=C=O
• InChI: InChI=1S/2C27H31F5N4O.2C3H6O4.2CO2/c2*1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28;2*4-1-2(5)3(6)7;2*2-1-3/h2*2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3;2*2,4-5H,1H2,(H,6,7);;/t2*16-,26-;2*2-;;/m1111../s1
• InChIKey: GKHYPAVVGSJGGH-BERKYLEYSA-N
• XLogP: 5.41
• TPSA: 332.86 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1345.30
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);bis((2R)-2,3-dihydroxypropanoic acid)?

The IUPAC name of bis(carbon dioxide);bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);bis((2R)-2,3-dihydroxypropanoic acid) (CID 158281951) is bis(carbon dioxide);bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);bis((2R)-2,3-dihydroxypropanoic acid).

What is the SMILES notation for bis(carbon dioxide);bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);bis((2R)-2,3-dihydroxypropanoic acid)?

The canonical SMILES for bis(carbon dioxide);bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);bis((2R)-2,3-dihydroxypropanoic acid) is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO.O=C(O)[C@H](O)CO.O=C(O)[C@H](O)CO.O=C=O.O=C=O.

What is the InChIKey of bis(carbon dioxide);bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);bis((2R)-2,3-dihydroxypropanoic acid)?

The InChIKey is GKHYPAVVGSJGGH-BERKYLEYSA-N. The full InChI is InChI=1S/2C27H31F5N4O.2C3H6O4.2CO2/c2*1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28;2*4-1-2(5)3(6)7;2*2-1-3/h2*2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3;2*2,4-5H,1H2,(H,6,7);;/t2*16-,26-;2*2-;;/m1111../s1.

What are the key properties of bis(carbon dioxide);bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);bis((2R)-2,3-dihydroxypropanoic acid)?

bis(carbon dioxide);bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);bis((2R)-2,3-dihydroxypropanoic acid) has a molecular weight of 1345.30 g/mol, XLogP of 5.41, 22 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);bis(3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol);bis((2R)-2,3-dihydroxypropanoic acid) is sourced from PubChem (CID 158281951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).