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

C29H30F2N6O2 — CID 166627974

IUPAC2-[8-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(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(c1ncccc1F)C1CCOCC1
InChIInChI=1S/C29H30F2N6O2/c1-16-27(36(4)35-34-16)19-14-23-20(13-22(19)31)25-24(12-18(15-33-25)29(2,3)38)37(23)28(17-7-10-39-11-8-17)26-21(30)6-5-9-32-26/h5-6,9,12-15,17,28,38H,7-8,10-11H2,1-4H3/i1D3
InChIKeyYYKFSJHHADBYMX-FIBGUPNXSA-N
MW535.61 g/mol
LogP5.21
Rot. Bonds6

About 2-[8-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(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)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol (PubChem CID 166627974) has the molecular formula C29H30F2N6O2 and a molecular weight of 535.61 g/mol. Its IUPAC name is 2-[8-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(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)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol
PubChem CID166627974
Molecular FormulaC29H30F2N6O2
Molecular Weight535.61 g/mol
Exact Mass535.26
IUPAC Name2-[8-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(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(c1ncccc1F)C1CCOCC1
InChIInChI=1S/C29H30F2N6O2/c1-16-27(36(4)35-34-16)19-14-23-20(13-22(19)31)25-24(12-18(15-33-25)29(2,3)38)37(23)28(17-7-10-39-11-8-17)26-21(30)6-5-9-32-26/h5-6,9,12-15,17,28,38H,7-8,10-11H2,1-4H3/i1D3
InChIKeyYYKFSJHHADBYMX-FIBGUPNXSA-N
XLogP5.21
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[8-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(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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Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(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)-(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-7-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]pyrido[3,2-b]indol-3-yl]propan-2-ol (CID 166627974) is 2-[8-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(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)-(3-fluoro-2-pyridinyl)-(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)-(3-fluoro-2-pyridinyl)-(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(c1ncccc1F)C1CCOCC1.
What is the InChIKey of 2-[8-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(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 YYKFSJHHADBYMX-FIBGUPNXSA-N. The full InChI is InChI=1S/C29H30F2N6O2/c1-16-27(36(4)35-34-16)19-14-23-20(13-22(19)31)25-24(12-18(15-33-25)29(2,3)38)37(23)28(17-7-10-39-11-8-17)26-21(30)6-5-9-32-26/h5-6,9,12-15,17,28,38H,7-8,10-11H2,1-4H3/i1D3.
What are the key properties of 2-[8-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(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)-(3-fluoro-2-pyridinyl)-(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 535.61 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-5-[(S)-(3-fluoro-2-pyridinyl)-(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 166627974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).