11-chloro-N-[5-(difluoromethyl)-6-[4-(1-hydroxyethyl)triazol-2-yl]-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane

C22H21ClF5N9O2 — CID 156803206

IUPAC11-chloro-N-[5-(difluoromethyl)-6-[4-(1-hydroxyethyl)triazol-2-yl]-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane
SMILESCC.CC(O)c1cnn(-c2ncc(NC(=O)N3CC(C(F)(F)F)c4c3cnc3cc(Cl)nn43)cc2C(F)F)n1
InChIInChI=1S/C20H15ClF5N9O2.C2H6/c1-8(36)12-5-29-35(31-12)18-10(17(22)23)2-9(4-28-18)30-19(37)33-7-11(20(24,25)26)16-13(33)6-27-15-3-14(21)32-34(15)16;1-2/h2-6,8,11,17,36H,7H2,1H3,(H,30,37);1-2H3
InChIKeyNHUCDZKREDQGOB-UHFFFAOYSA-N
MW573.91 g/mol
LogP5.07
Rot. Bonds4

About 11-chloro-N-[5-(difluoromethyl)-6-[4-(1-hydroxyethyl)triazol-2-yl]-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane

11-chloro-N-[5-(difluoromethyl)-6-[4-(1-hydroxyethyl)triazol-2-yl]-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane (PubChem CID 156803206) has the molecular formula C22H21ClF5N9O2 and a molecular weight of 573.91 g/mol. Its IUPAC name is 11-chloro-N-[5-(difluoromethyl)-6-[4-(1-hydroxyethyl)triazol-2-yl]-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane.

Molecular Properties

Compound Name11-chloro-N-[5-(difluoromethyl)-6-[4-(1-hydroxyethyl)triazol-2-yl]-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane
PubChem CID156803206
Molecular FormulaC22H21ClF5N9O2
Molecular Weight573.91 g/mol
Exact Mass573.14
IUPAC Name11-chloro-N-[5-(difluoromethyl)-6-[4-(1-hydroxyethyl)triazol-2-yl]-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane
SMILESCC.CC(O)c1cnn(-c2ncc(NC(=O)N3CC(C(F)(F)F)c4c3cnc3cc(Cl)nn43)cc2C(F)F)n1
InChIInChI=1S/C20H15ClF5N9O2.C2H6/c1-8(36)12-5-29-35(31-12)18-10(17(22)23)2-9(4-28-18)30-19(37)33-7-11(20(24,25)26)16-13(33)6-27-15-3-14(21)32-34(15)16;1-2/h2-6,8,11,17,36H,7H2,1H3,(H,30,37);1-2H3
InChIKeyNHUCDZKREDQGOB-UHFFFAOYSA-N
XLogP5.07
TPSA126.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.91
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 11-chloro-N-[5-(difluoromethyl)-6-[4-(1-hydroxyethyl)triazol-2-yl]-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-N-[5-(difluoromethyl)-6-[4-(1-hydroxyethyl)triazol-2-yl]-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane?
The IUPAC name of 11-chloro-N-[5-(difluoromethyl)-6-[4-(1-hydroxyethyl)triazol-2-yl]-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane (CID 156803206) is 11-chloro-N-[5-(difluoromethyl)-6-[4-(1-hydroxyethyl)triazol-2-yl]-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane.
What is the SMILES notation for 11-chloro-N-[5-(difluoromethyl)-6-[4-(1-hydroxyethyl)triazol-2-yl]-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane?
The canonical SMILES for 11-chloro-N-[5-(difluoromethyl)-6-[4-(1-hydroxyethyl)triazol-2-yl]-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane is CC.CC(O)c1cnn(-c2ncc(NC(=O)N3CC(C(F)(F)F)c4c3cnc3cc(Cl)nn43)cc2C(F)F)n1.
What is the InChIKey of 11-chloro-N-[5-(difluoromethyl)-6-[4-(1-hydroxyethyl)triazol-2-yl]-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane?
The InChIKey is NHUCDZKREDQGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF5N9O2.C2H6/c1-8(36)12-5-29-35(31-12)18-10(17(22)23)2-9(4-28-18)30-19(37)33-7-11(20(24,25)26)16-13(33)6-27-15-3-14(21)32-34(15)16;1-2/h2-6,8,11,17,36H,7H2,1H3,(H,30,37);1-2H3.
What are the key properties of 11-chloro-N-[5-(difluoromethyl)-6-[4-(1-hydroxyethyl)triazol-2-yl]-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane?
11-chloro-N-[5-(difluoromethyl)-6-[4-(1-hydroxyethyl)triazol-2-yl]-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane has a molecular weight of 573.91 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-N-[5-(difluoromethyl)-6-[4-(1-hydroxyethyl)triazol-2-yl]-3-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane is sourced from PubChem (CID 156803206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).