3-[(1R,3R)-1-[3,5-difluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-4-pyridinyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

C26H30F6N4O2 — CID 135343733

IUPAC3-[(1R,3R)-1-[3,5-difluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-4-pyridinyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@@H](c2c(F)cnc(OCCN(C)CCCF)c2F)N1CC(F)(F)CO
InChIInChI=1S/C26H30F6N4O2/c1-15-10-18-17-11-16(28)4-5-20(17)34-23(18)24(36(15)13-26(31,32)14-37)21-19(29)12-33-25(22(21)30)38-9-8-35(2)7-3-6-27/h4-5,11-12,15,24,34,37H,3,6-10,13-14H2,1-2H3/t15-,24-/m1/s1
InChIKeyPWLJEUUITTYQFX-OYLFLEFRSA-N
MW544.54 g/mol
LogP4.61
Rot. Bonds11

About 3-[(1R,3R)-1-[3,5-difluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-4-pyridinyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

3-[(1R,3R)-1-[3,5-difluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-4-pyridinyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 135343733) has the molecular formula C26H30F6N4O2 and a molecular weight of 544.54 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[3,5-difluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-4-pyridinyl]-6-fluoro-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-[3,5-difluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-4-pyridinyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
PubChem CID135343733
Molecular FormulaC26H30F6N4O2
Molecular Weight544.54 g/mol
Exact Mass544.23
IUPAC Name3-[(1R,3R)-1-[3,5-difluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-4-pyridinyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@@H](c2c(F)cnc(OCCN(C)CCCF)c2F)N1CC(F)(F)CO
InChIInChI=1S/C26H30F6N4O2/c1-15-10-18-17-11-16(28)4-5-20(17)34-23(18)24(36(15)13-26(31,32)14-37)21-19(29)12-33-25(22(21)30)38-9-8-35(2)7-3-6-27/h4-5,11-12,15,24,34,37H,3,6-10,13-14H2,1-2H3/t15-,24-/m1/s1
InChIKeyPWLJEUUITTYQFX-OYLFLEFRSA-N
XLogP4.61
TPSA64.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.54
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-1-[3,5-difluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-4-pyridinyl]-6-fluoro-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-[3,5-difluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-4-pyridinyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 135343733) is 3-[(1R,3R)-1-[3,5-difluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-4-pyridinyl]-6-fluoro-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-[3,5-difluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-4-pyridinyl]-6-fluoro-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-[3,5-difluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-4-pyridinyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is C[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@@H](c2c(F)cnc(OCCN(C)CCCF)c2F)N1CC(F)(F)CO.
What is the InChIKey of 3-[(1R,3R)-1-[3,5-difluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-4-pyridinyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The InChIKey is PWLJEUUITTYQFX-OYLFLEFRSA-N. The full InChI is InChI=1S/C26H30F6N4O2/c1-15-10-18-17-11-16(28)4-5-20(17)34-23(18)24(36(15)13-26(31,32)14-37)21-19(29)12-33-25(22(21)30)38-9-8-35(2)7-3-6-27/h4-5,11-12,15,24,34,37H,3,6-10,13-14H2,1-2H3/t15-,24-/m1/s1.
What are the key properties of 3-[(1R,3R)-1-[3,5-difluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-4-pyridinyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
3-[(1R,3R)-1-[3,5-difluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-4-pyridinyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 544.54 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R)-1-[3,5-difluoro-2-[2-[3-fluoropropyl(methyl)amino]ethoxy]-4-pyridinyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 135343733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).