3-[(1R,3R)-1-[2,6-difluoro-4-[2-(3-fluoropropylamino)ethylamino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

C26H31F5N4O — CID 134199696

IUPAC3-[(1R,3R)-1-[2,6-difluoro-4-[2-(3-fluoropropylamino)ethylamino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NCCNCCCF)cc2F)N1CC(F)(F)CO
InChIInChI=1S/C26H31F5N4O/c1-16-11-19-18-5-2-3-6-22(18)34-24(19)25(35(16)14-26(30,31)15-36)23-20(28)12-17(13-21(23)29)33-10-9-32-8-4-7-27/h2-3,5-6,12-13,16,25,32-34,36H,4,7-11,14-15H2,1H3/t16-,25-/m1/s1
InChIKeyZWLZQHICTWOIKR-PUAOIOHZSA-N
MW510.55 g/mol
LogP4.77
Rot. Bonds11

About 3-[(1R,3R)-1-[2,6-difluoro-4-[2-(3-fluoropropylamino)ethylamino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

3-[(1R,3R)-1-[2,6-difluoro-4-[2-(3-fluoropropylamino)ethylamino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 134199696) has the molecular formula C26H31F5N4O and a molecular weight of 510.55 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[2,6-difluoro-4-[2-(3-fluoropropylamino)ethylamino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(1R,3R)-1-[2,6-difluoro-4-[2-(3-fluoropropylamino)ethylamino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
PubChem CID134199696
Molecular FormulaC26H31F5N4O
Molecular Weight510.55 g/mol
Exact Mass510.24
IUPAC Name3-[(1R,3R)-1-[2,6-difluoro-4-[2-(3-fluoropropylamino)ethylamino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NCCNCCCF)cc2F)N1CC(F)(F)CO
InChIInChI=1S/C26H31F5N4O/c1-16-11-19-18-5-2-3-6-22(18)34-24(19)25(35(16)14-26(30,31)15-36)23-20(28)12-17(13-21(23)29)33-10-9-32-8-4-7-27/h2-3,5-6,12-13,16,25,32-34,36H,4,7-11,14-15H2,1H3/t16-,25-/m1/s1
InChIKeyZWLZQHICTWOIKR-PUAOIOHZSA-N
XLogP4.77
TPSA63.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-1-[2,6-difluoro-4-[2-(3-fluoropropylamino)ethylamino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(1R,3R)-1-[2,6-difluoro-4-[2-(3-fluoropropylamino)ethylamino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 134199696) is 3-[(1R,3R)-1-[2,6-difluoro-4-[2-(3-fluoropropylamino)ethylamino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(1R,3R)-1-[2,6-difluoro-4-[2-(3-fluoropropylamino)ethylamino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(1R,3R)-1-[2,6-difluoro-4-[2-(3-fluoropropylamino)ethylamino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NCCNCCCF)cc2F)N1CC(F)(F)CO.
What is the InChIKey of 3-[(1R,3R)-1-[2,6-difluoro-4-[2-(3-fluoropropylamino)ethylamino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The InChIKey is ZWLZQHICTWOIKR-PUAOIOHZSA-N. The full InChI is InChI=1S/C26H31F5N4O/c1-16-11-19-18-5-2-3-6-22(18)34-24(19)25(35(16)14-26(30,31)15-36)23-20(28)12-17(13-21(23)29)33-10-9-32-8-4-7-27/h2-3,5-6,12-13,16,25,32-34,36H,4,7-11,14-15H2,1H3/t16-,25-/m1/s1.
What are the key properties of 3-[(1R,3R)-1-[2,6-difluoro-4-[2-(3-fluoropropylamino)ethylamino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
3-[(1R,3R)-1-[2,6-difluoro-4-[2-(3-fluoropropylamino)ethylamino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 510.55 g/mol, XLogP of 4.77, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R)-1-[2,6-difluoro-4-[2-(3-fluoropropylamino)ethylamino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 134199696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).