(3R)-11-chloro-N-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C15H11ClF5N7O — CID 156563668

IUPAC(3R)-11-chloro-N-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESC[C@@]1(C(F)(F)F)CN(C(=O)Nc2cnn(C(F)F)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C15H11ClF5N7O/c1-14(15(19,20)21)6-26(13(29)24-7-3-23-27(5-7)12(17)18)8-4-22-10-2-9(16)25-28(10)11(8)14/h2-5,12H,6H2,1H3,(H,24,29)/t14-/m1/s1
InChIKeyUQFUCLUCOZMXAV-CQSZACIVSA-N
MW435.74 g/mol
LogP3.85
Rot. Bonds2

About (3R)-11-chloro-N-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(3R)-11-chloro-N-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 156563668) has the molecular formula C15H11ClF5N7O and a molecular weight of 435.74 g/mol. Its IUPAC name is (3R)-11-chloro-N-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name(3R)-11-chloro-N-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156563668
Molecular FormulaC15H11ClF5N7O
Molecular Weight435.74 g/mol
Exact Mass435.06
IUPAC Name(3R)-11-chloro-N-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESC[C@@]1(C(F)(F)F)CN(C(=O)Nc2cnn(C(F)F)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C15H11ClF5N7O/c1-14(15(19,20)21)6-26(13(29)24-7-3-23-27(5-7)12(17)18)8-4-22-10-2-9(16)25-28(10)11(8)14/h2-5,12H,6H2,1H3,(H,24,29)/t14-/m1/s1
InChIKeyUQFUCLUCOZMXAV-CQSZACIVSA-N
XLogP3.85
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.74
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-11-chloro-N-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-11-chloro-N-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The IUPAC name of (3R)-11-chloro-N-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156563668) is (3R)-11-chloro-N-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.
What is the SMILES notation for (3R)-11-chloro-N-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The canonical SMILES for (3R)-11-chloro-N-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is C[C@@]1(C(F)(F)F)CN(C(=O)Nc2cnn(C(F)F)c2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of (3R)-11-chloro-N-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is UQFUCLUCOZMXAV-CQSZACIVSA-N. The full InChI is InChI=1S/C15H11ClF5N7O/c1-14(15(19,20)21)6-26(13(29)24-7-3-23-27(5-7)12(17)18)8-4-22-10-2-9(16)25-28(10)11(8)14/h2-5,12H,6H2,1H3,(H,24,29)/t14-/m1/s1.
What are the key properties of (3R)-11-chloro-N-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(3R)-11-chloro-N-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 435.74 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-N-[1-(difluoromethyl)pyrazol-4-yl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 156563668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).