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

C25H28F6N4O2 — CID 135343680

IUPAC3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)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(OCCNCCCF)c2F)N1CC(F)(F)CO
InChIInChI=1S/C25H28F6N4O2/c1-14-9-17-16-10-15(27)3-4-19(16)34-22(17)23(35(14)12-25(30,31)13-36)20-18(28)11-33-24(21(20)29)37-8-7-32-6-2-5-26/h3-4,10-11,14,23,32,34,36H,2,5-9,12-13H2,1H3/t14-,23-/m1/s1
InChIKeyDHEZHAYVEMRCBF-QKFKETGDSA-N
MW530.51 g/mol
LogP4.27
Rot. Bonds11

About 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)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-fluoropropylamino)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 135343680) has the molecular formula C25H28F6N4O2 and a molecular weight of 530.51 g/mol. Its IUPAC name is 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)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-fluoropropylamino)ethoxy]-4-pyridinyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
PubChem CID135343680
Molecular FormulaC25H28F6N4O2
Molecular Weight530.51 g/mol
Exact Mass530.21
IUPAC Name3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)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(OCCNCCCF)c2F)N1CC(F)(F)CO
InChIInChI=1S/C25H28F6N4O2/c1-14-9-17-16-10-15(27)3-4-19(16)34-22(17)23(35(14)12-25(30,31)13-36)20-18(28)11-33-24(21(20)29)37-8-7-32-6-2-5-26/h3-4,10-11,14,23,32,34,36H,2,5-9,12-13H2,1H3/t14-,23-/m1/s1
InChIKeyDHEZHAYVEMRCBF-QKFKETGDSA-N
XLogP4.27
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 54.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)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-fluoropropylamino)ethoxy]-4-pyridinyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol (CID 135343680) is 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)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-fluoropropylamino)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-fluoropropylamino)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(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]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol?
The InChIKey is DHEZHAYVEMRCBF-QKFKETGDSA-N. The full InChI is InChI=1S/C25H28F6N4O2/c1-14-9-17-16-10-15(27)3-4-19(16)34-22(17)23(35(14)12-25(30,31)13-36)20-18(28)11-33-24(21(20)29)37-8-7-32-6-2-5-26/h3-4,10-11,14,23,32,34,36H,2,5-9,12-13H2,1H3/t14-,23-/m1/s1.
What are the key properties of 3-[(1R,3R)-1-[3,5-difluoro-2-[2-(3-fluoropropylamino)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-fluoropropylamino)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 530.51 g/mol, XLogP of 4.27, 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]-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 135343680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).