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

C15H13ClF3N7O3S — CID 156539460

IUPAC(3R)-11-chloro-3-methyl-N-(1-methylsulfonylpyrazol-4-yl)-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(S(C)(=O)=O)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C15H13ClF3N7O3S/c1-14(15(17,18)19)7-24(9-5-20-11-3-10(16)23-26(11)12(9)14)13(27)22-8-4-21-25(6-8)30(2,28)29/h3-6H,7H2,1-2H3,(H,22,27)/t14-/m1/s1
InChIKeyDOCOMWQOHVOLSL-CQSZACIVSA-N
MW463.83 g/mol
LogP2.26
Rot. Bonds2

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

(3R)-11-chloro-3-methyl-N-(1-methylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 156539460) has the molecular formula C15H13ClF3N7O3S and a molecular weight of 463.83 g/mol. Its IUPAC name is (3R)-11-chloro-3-methyl-N-(1-methylsulfonylpyrazol-4-yl)-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-3-methyl-N-(1-methylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539460
Molecular FormulaC15H13ClF3N7O3S
Molecular Weight463.83 g/mol
Exact Mass463.04
IUPAC Name(3R)-11-chloro-3-methyl-N-(1-methylsulfonylpyrazol-4-yl)-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(S(C)(=O)=O)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C15H13ClF3N7O3S/c1-14(15(17,18)19)7-24(9-5-20-11-3-10(16)23-26(11)12(9)14)13(27)22-8-4-21-25(6-8)30(2,28)29/h3-6H,7H2,1-2H3,(H,22,27)/t14-/m1/s1
InChIKeyDOCOMWQOHVOLSL-CQSZACIVSA-N
XLogP2.26
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.83
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-11-chloro-3-methyl-N-(1-methylsulfonylpyrazol-4-yl)-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-3-methyl-N-(1-methylsulfonylpyrazol-4-yl)-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-3-methyl-N-(1-methylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539460) is (3R)-11-chloro-3-methyl-N-(1-methylsulfonylpyrazol-4-yl)-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-3-methyl-N-(1-methylsulfonylpyrazol-4-yl)-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-3-methyl-N-(1-methylsulfonylpyrazol-4-yl)-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(S(C)(=O)=O)c2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of (3R)-11-chloro-3-methyl-N-(1-methylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is DOCOMWQOHVOLSL-CQSZACIVSA-N. The full InChI is InChI=1S/C15H13ClF3N7O3S/c1-14(15(17,18)19)7-24(9-5-20-11-3-10(16)23-26(11)12(9)14)13(27)22-8-4-21-25(6-8)30(2,28)29/h3-6H,7H2,1-2H3,(H,22,27)/t14-/m1/s1.
What are the key properties of (3R)-11-chloro-3-methyl-N-(1-methylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(3R)-11-chloro-3-methyl-N-(1-methylsulfonylpyrazol-4-yl)-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 463.83 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-3-methyl-N-(1-methylsulfonylpyrazol-4-yl)-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 156539460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).