2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol

C28H31FN6O3 — CID 166631461

IUPAC2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2C(c1cc(C)on1)C1CCOCC1
InChIInChI=1S/C28H31FN6O3/c1-15-10-22(32-38-15)27(17-6-8-37-9-7-17)35-23-13-19(26-16(2)31-33-34(26)5)21(29)12-20(23)25-24(35)11-18(14-30-25)28(3,4)36/h10-14,17,27,36H,6-9H2,1-5H3/i2D3
InChIKeyOPGYUCHNVCWIIN-BMSJAHLVSA-N
MW521.61 g/mol
LogP4.97
Rot. Bonds6

About 2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol

2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol (PubChem CID 166631461) has the molecular formula C28H31FN6O3 and a molecular weight of 521.61 g/mol. Its IUPAC name is 2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol
PubChem CID166631461
Molecular FormulaC28H31FN6O3
Molecular Weight521.61 g/mol
Exact Mass521.26
IUPAC Name2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol
SMILES[2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2C(c1cc(C)on1)C1CCOCC1
InChIInChI=1S/C28H31FN6O3/c1-15-10-22(32-38-15)27(17-6-8-37-9-7-17)35-23-13-19(26-16(2)31-33-34(26)5)21(29)12-20(23)25-24(35)11-18(14-30-25)28(3,4)36/h10-14,17,27,36H,6-9H2,1-5H3/i2D3
InChIKeyOPGYUCHNVCWIIN-BMSJAHLVSA-N
XLogP4.97
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

Plx-51107
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US10112941, Example 1
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US9725449, Example 224
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US10683290, Example 17
CID 122688389
US10683290, Example 34
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Bet-IN-24
CID 156471779
2-[9-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 164611828
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 164617536
2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 164618899
2-[5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 164619146
2-[6-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 164626320
4-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 90426474

Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The IUPAC name of 2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol (CID 166631461) is 2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The canonical SMILES for 2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol is [2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2C(c1cc(C)on1)C1CCOCC1.
What is the InChIKey of 2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
The InChIKey is OPGYUCHNVCWIIN-BMSJAHLVSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-15-10-22(32-38-15)27(17-6-8-37-9-7-17)35-23-13-19(26-16(2)31-33-34(26)5)21(29)12-20(23)25-24(35)11-18(14-30-25)28(3,4)36/h10-14,17,27,36H,6-9H2,1-5H3/i2D3.
What are the key properties of 2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol?
2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol has a molecular weight of 521.61 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-5-[(S)-(5-methyl-1,2-oxazol-3-yl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol is sourced from PubChem (CID 166631461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).