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

C26H32F4N4O2 — CID 135277074

IUPAC2,2-difluoro-3-[(1R,3R)-1-[5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILESCc1c(OCCNCCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
InChIInChI=1S/C26H32F4N4O2/c1-16-12-19-18-6-3-4-7-21(18)33-23(19)24(34(16)14-26(29,30)15-35)22-17(2)25(32-13-20(22)28)36-11-10-31-9-5-8-27/h3-4,6-7,13,16,24,31,33,35H,5,8-12,14-15H2,1-2H3/t16-,24-/m1/s1
InChIKeySXZDGPTXQLHTHB-VOIUYBSRSA-N
MW508.56 g/mol
LogP4.30
Rot. Bonds11

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

2,2-difluoro-3-[(1R,3R)-1-[5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (PubChem CID 135277074) has the molecular formula C26H32F4N4O2 and a molecular weight of 508.56 g/mol. Its IUPAC name is 2,2-difluoro-3-[(1R,3R)-1-[5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[(1R,3R)-1-[5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
PubChem CID135277074
Molecular FormulaC26H32F4N4O2
Molecular Weight508.56 g/mol
Exact Mass508.25
IUPAC Name2,2-difluoro-3-[(1R,3R)-1-[5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILESCc1c(OCCNCCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
InChIInChI=1S/C26H32F4N4O2/c1-16-12-19-18-6-3-4-7-21(18)33-23(19)24(34(16)14-26(29,30)15-35)22-17(2)25(32-13-20(22)28)36-11-10-31-9-5-8-27/h3-4,6-7,13,16,24,31,33,35H,5,8-12,14-15H2,1-2H3/t16-,24-/m1/s1
InChIKeySXZDGPTXQLHTHB-VOIUYBSRSA-N
XLogP4.30
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 54.30
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 2,2-difluoro-3-[(1R,3R)-1-[5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[(1R,3R)-1-[5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (CID 135277074) is 2,2-difluoro-3-[(1R,3R)-1-[5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[(1R,3R)-1-[5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[(1R,3R)-1-[5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is Cc1c(OCCNCCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO.
What is the InChIKey of 2,2-difluoro-3-[(1R,3R)-1-[5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The InChIKey is SXZDGPTXQLHTHB-VOIUYBSRSA-N. The full InChI is InChI=1S/C26H32F4N4O2/c1-16-12-19-18-6-3-4-7-21(18)33-23(19)24(34(16)14-26(29,30)15-35)22-17(2)25(32-13-20(22)28)36-11-10-31-9-5-8-27/h3-4,6-7,13,16,24,31,33,35H,5,8-12,14-15H2,1-2H3/t16-,24-/m1/s1.
What are the key properties of 2,2-difluoro-3-[(1R,3R)-1-[5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
2,2-difluoro-3-[(1R,3R)-1-[5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol has a molecular weight of 508.56 g/mol, XLogP of 4.30, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(1R,3R)-1-[5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is sourced from PubChem (CID 135277074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).