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

C15H13ClF3N7O — CID 156563202

IUPAC(3R)-11-chloro-3-methyl-N-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCn1cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cn1
InChIInChI=1S/C15H13ClF3N7O/c1-14(15(17,18)19)7-25(13(27)22-8-4-21-24(2)6-8)9-5-20-11-3-10(16)23-26(11)12(9)14/h3-6H,7H2,1-2H3,(H,22,27)/t14-/m1/s1
InChIKeyLZEJIVIOKYRLGJ-CQSZACIVSA-N
MW399.76 g/mol
LogP2.99
Rot. Bonds1

About (3R)-11-chloro-3-methyl-N-(1-methylpyrazol-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-methylpyrazol-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 156563202) has the molecular formula C15H13ClF3N7O and a molecular weight of 399.76 g/mol. Its IUPAC name is (3R)-11-chloro-3-methyl-N-(1-methylpyrazol-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-methylpyrazol-4-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156563202
Molecular FormulaC15H13ClF3N7O
Molecular Weight399.76 g/mol
Exact Mass399.08
IUPAC Name(3R)-11-chloro-3-methyl-N-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCn1cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cn1
InChIInChI=1S/C15H13ClF3N7O/c1-14(15(17,18)19)7-25(13(27)22-8-4-21-24(2)6-8)9-5-20-11-3-10(16)23-26(11)12(9)14/h3-6H,7H2,1-2H3,(H,22,27)/t14-/m1/s1
InChIKeyLZEJIVIOKYRLGJ-CQSZACIVSA-N
XLogP2.99
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.76
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-11-chloro-3-methyl-N-(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-4-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156563202) is (3R)-11-chloro-3-methyl-N-(1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-4-yl)-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is Cn1cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cn1.
What is the InChIKey of (3R)-11-chloro-3-methyl-N-(1-methylpyrazol-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 LZEJIVIOKYRLGJ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H13ClF3N7O/c1-14(15(17,18)19)7-25(13(27)22-8-4-21-24(2)6-8)9-5-20-11-3-10(16)23-26(11)12(9)14/h3-6H,7H2,1-2H3,(H,22,27)/t14-/m1/s1.
What are the key properties of (3R)-11-chloro-3-methyl-N-(1-methylpyrazol-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-methylpyrazol-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 399.76 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-3-methyl-N-(1-methylpyrazol-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 156563202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).