2-[5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C29H31FN6O2 — CID 164610511

IUPAC2-[5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C29H31FN6O2/c1-17-27(35(4)34-33-17)19-14-24-25(32-16-19)21-8-7-20(29(2,3)37)15-23(21)36(24)28(18-9-12-38-13-10-18)26-22(30)6-5-11-31-26/h5-8,11,14-16,18,28,37H,9-10,12-13H2,1-4H3/t28-/m0/s1/i1D3
InChIKeyOAXDPZUDXBJTBA-TVECXBKPSA-N
MW517.62 g/mol
LogP5.07
Rot. Bonds6

About 2-[5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 164610511) has the molecular formula C29H31FN6O2 and a molecular weight of 517.62 g/mol. Its IUPAC name is 2-[5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
PubChem CID164610511
Molecular FormulaC29H31FN6O2
Molecular Weight517.62 g/mol
Exact Mass517.27
IUPAC Name2-[5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ncccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C29H31FN6O2/c1-17-27(35(4)34-33-17)19-14-24-25(32-16-19)21-8-7-20(29(2,3)37)15-23(21)36(24)28(18-9-12-38-13-10-18)26-22(30)6-5-11-31-26/h5-8,11,14-16,18,28,37H,9-10,12-13H2,1-4H3/t28-/m0/s1/i1D3
InChIKeyOAXDPZUDXBJTBA-TVECXBKPSA-N
XLogP5.07
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The IUPAC name of 2-[5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 164610511) is 2-[5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The canonical SMILES for 2-[5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol is [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ncccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 2-[5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
The InChIKey is OAXDPZUDXBJTBA-TVECXBKPSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-17-27(35(4)34-33-17)19-14-24-25(32-16-19)21-8-7-20(29(2,3)37)15-23(21)36(24)28(18-9-12-38-13-10-18)26-22(30)6-5-11-31-26/h5-8,11,14-16,18,28,37H,9-10,12-13H2,1-4H3/t28-/m0/s1/i1D3.
What are the key properties of 2-[5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol?
2-[5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 517.62 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(S)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 164610511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).