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

C25H29F5N4O2 — CID 135263216

IUPAC3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-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)cnc(OCCNCCCF)c2F)N1CC(F)(F)CO
InChIInChI=1S/C25H29F5N4O2/c1-15-11-17-16-5-2-3-6-19(16)33-22(17)23(34(15)13-25(29,30)14-35)20-18(27)12-32-24(21(20)28)36-10-9-31-8-4-7-26/h2-3,5-6,12,15,23,31,33,35H,4,7-11,13-14H2,1H3/t15-,23-/m1/s1
InChIKeyIMBVMXSLGHMNGP-IQMFZBJNSA-N
MW512.52 g/mol
LogP4.13
Rot. Bonds11

About 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-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-fluoropropylamino)ethoxy]-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 135263216) has the molecular formula C25H29F5N4O2 and a molecular weight of 512.52 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-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-fluoropropylamino)ethoxy]-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
PubChem CID135263216
Molecular FormulaC25H29F5N4O2
Molecular Weight512.52 g/mol
Exact Mass512.22
IUPAC Name3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-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)cnc(OCCNCCCF)c2F)N1CC(F)(F)CO
InChIInChI=1S/C25H29F5N4O2/c1-15-11-17-16-5-2-3-6-19(16)33-22(17)23(34(15)13-25(29,30)14-35)20-18(27)12-32-24(21(20)28)36-10-9-31-8-4-7-26/h2-3,5-6,12,15,23,31,33,35H,4,7-11,13-14H2,1H3/t15-,23-/m1/s1
InChIKeyIMBVMXSLGHMNGP-IQMFZBJNSA-N
XLogP4.13
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-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-fluoropropylamino)ethoxy]-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 135263216) is 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-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-fluoropropylamino)ethoxy]-4-pyridinyl]-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-fluoropropylamino)ethoxy]-4-pyridinyl]-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)cnc(OCCNCCCF)c2F)N1CC(F)(F)CO.
What is the InChIKey of 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The InChIKey is IMBVMXSLGHMNGP-IQMFZBJNSA-N. The full InChI is InChI=1S/C25H29F5N4O2/c1-15-11-17-16-5-2-3-6-19(16)33-22(17)23(34(15)13-25(29,30)14-35)20-18(27)12-32-24(21(20)28)36-10-9-31-8-4-7-26/h2-3,5-6,12,15,23,31,33,35H,4,7-11,13-14H2,1H3/t15-,23-/m1/s1.
What are the key properties of 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-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-fluoropropylamino)ethoxy]-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 512.52 g/mol, XLogP of 4.13, 11 rotatable bonds, 3 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-fluoropropylamino)ethoxy]-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 135263216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).