(11R)-11-(2,2-difluoroethoxymethyl)-4-[[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]amino]-hydroxymethyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol

C21H24F7N5O3 — CID 155352825

IUPAC(11R)-11-(2,2-difluoroethoxymethyl)-4-[[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]amino]-hydroxymethyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol
SMILESOC(Nc1ccnc(C(F)F)c1F)N1CCc2nn3c(c2C1)C(F)(F)CC[C@](O)(COCC(F)F)C3
InChIInChI=1S/C21H24F7N5O3/c22-14(23)8-36-10-20(35)3-4-21(27,28)17-11-7-32(6-2-12(11)31-33(17)9-20)19(34)30-13-1-5-29-16(15(13)24)18(25)26/h1,5,14,18-19,34-35H,2-4,6-10H2,(H,29,30)/t19?,20-/m1/s1
InChIKeyGFGPFWJBTWNBMK-GFOWMXPYSA-N
MW527.44 g/mol
LogP3.00
Rot. Bonds8

About (11R)-11-(2,2-difluoroethoxymethyl)-4-[[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]amino]-hydroxymethyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol

(11R)-11-(2,2-difluoroethoxymethyl)-4-[[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]amino]-hydroxymethyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol (PubChem CID 155352825) has the molecular formula C21H24F7N5O3 and a molecular weight of 527.44 g/mol. Its IUPAC name is (11R)-11-(2,2-difluoroethoxymethyl)-4-[[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]amino]-hydroxymethyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol.

Molecular Properties

Compound Name(11R)-11-(2,2-difluoroethoxymethyl)-4-[[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]amino]-hydroxymethyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol
PubChem CID155352825
Molecular FormulaC21H24F7N5O3
Molecular Weight527.44 g/mol
Exact Mass527.18
IUPAC Name(11R)-11-(2,2-difluoroethoxymethyl)-4-[[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]amino]-hydroxymethyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol
SMILESOC(Nc1ccnc(C(F)F)c1F)N1CCc2nn3c(c2C1)C(F)(F)CC[C@](O)(COCC(F)F)C3
InChIInChI=1S/C21H24F7N5O3/c22-14(23)8-36-10-20(35)3-4-21(27,28)17-11-7-32(6-2-12(11)31-33(17)9-20)19(34)30-13-1-5-29-16(15(13)24)18(25)26/h1,5,14,18-19,34-35H,2-4,6-10H2,(H,29,30)/t19?,20-/m1/s1
InChIKeyGFGPFWJBTWNBMK-GFOWMXPYSA-N
XLogP3.00
TPSA95.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.44
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (11R)-11-(2,2-difluoroethoxymethyl)-4-[[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]amino]-hydroxymethyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-11-(2,2-difluoroethoxymethyl)-4-[[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]amino]-hydroxymethyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol?
The IUPAC name of (11R)-11-(2,2-difluoroethoxymethyl)-4-[[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]amino]-hydroxymethyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol (CID 155352825) is (11R)-11-(2,2-difluoroethoxymethyl)-4-[[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]amino]-hydroxymethyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol.
What is the SMILES notation for (11R)-11-(2,2-difluoroethoxymethyl)-4-[[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]amino]-hydroxymethyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol?
The canonical SMILES for (11R)-11-(2,2-difluoroethoxymethyl)-4-[[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]amino]-hydroxymethyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol is OC(Nc1ccnc(C(F)F)c1F)N1CCc2nn3c(c2C1)C(F)(F)CC[C@](O)(COCC(F)F)C3.
What is the InChIKey of (11R)-11-(2,2-difluoroethoxymethyl)-4-[[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]amino]-hydroxymethyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol?
The InChIKey is GFGPFWJBTWNBMK-GFOWMXPYSA-N. The full InChI is InChI=1S/C21H24F7N5O3/c22-14(23)8-36-10-20(35)3-4-21(27,28)17-11-7-32(6-2-12(11)31-33(17)9-20)19(34)30-13-1-5-29-16(15(13)24)18(25)26/h1,5,14,18-19,34-35H,2-4,6-10H2,(H,29,30)/t19?,20-/m1/s1.
What are the key properties of (11R)-11-(2,2-difluoroethoxymethyl)-4-[[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]amino]-hydroxymethyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol?
(11R)-11-(2,2-difluoroethoxymethyl)-4-[[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]amino]-hydroxymethyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol has a molecular weight of 527.44 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-(2,2-difluoroethoxymethyl)-4-[[[2-(difluoromethyl)-3-fluoro-4-pyridinyl]amino]-hydroxymethyl]-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol is sourced from PubChem (CID 155352825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).