(11S)-11-(2,2-difluoroethoxymethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C21H22F7N5O3 — CID 155341395

IUPAC(11S)-11-(2,2-difluoroethoxymethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESO=C(Nc1ccnc(C(F)F)c1F)N1CCc2nn3c(c2C1)C(F)(F)CC[C@@](O)(COCC(F)F)C3
InChIInChI=1S/C21H22F7N5O3/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/h1,5,14,18,35H,2-4,6-10H2,(H,29,30,34)/t20-/m0/s1
InChIKeyOROSMGABDHDLHZ-FQEVSTJZSA-N
MW525.43 g/mol
LogP3.84
Rot. Bonds6

About (11S)-11-(2,2-difluoroethoxymethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

(11S)-11-(2,2-difluoroethoxymethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341395) has the molecular formula C21H22F7N5O3 and a molecular weight of 525.43 g/mol. Its IUPAC name is (11S)-11-(2,2-difluoroethoxymethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name(11S)-11-(2,2-difluoroethoxymethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID155341395
Molecular FormulaC21H22F7N5O3
Molecular Weight525.43 g/mol
Exact Mass525.16
IUPAC Name(11S)-11-(2,2-difluoroethoxymethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESO=C(Nc1ccnc(C(F)F)c1F)N1CCc2nn3c(c2C1)C(F)(F)CC[C@@](O)(COCC(F)F)C3
InChIInChI=1S/C21H22F7N5O3/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/h1,5,14,18,35H,2-4,6-10H2,(H,29,30,34)/t20-/m0/s1
InChIKeyOROSMGABDHDLHZ-FQEVSTJZSA-N
XLogP3.84
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11S)-11-(2,2-difluoroethoxymethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-11-(2,2-difluoroethoxymethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of (11S)-11-(2,2-difluoroethoxymethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341395) is (11S)-11-(2,2-difluoroethoxymethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for (11S)-11-(2,2-difluoroethoxymethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for (11S)-11-(2,2-difluoroethoxymethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is O=C(Nc1ccnc(C(F)F)c1F)N1CCc2nn3c(c2C1)C(F)(F)CC[C@@](O)(COCC(F)F)C3.
What is the InChIKey of (11S)-11-(2,2-difluoroethoxymethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is OROSMGABDHDLHZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22F7N5O3/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/h1,5,14,18,35H,2-4,6-10H2,(H,29,30,34)/t20-/m0/s1.
What are the key properties of (11S)-11-(2,2-difluoroethoxymethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
(11S)-11-(2,2-difluoroethoxymethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 525.43 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-(2,2-difluoroethoxymethyl)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).