(3R)-11-chloro-N-[6-(difluoromethyl)pyrimidin-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

C16H11ClF5N7O — CID 156539768

IUPAC(3R)-11-chloro-N-[6-(difluoromethyl)pyrimidin-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)Nc2cc(C(F)F)ncn2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C16H11ClF5N7O/c1-15(16(20,21)22)5-28(8-4-23-11-3-9(17)27-29(11)12(8)15)14(30)26-10-2-7(13(18)19)24-6-25-10/h2-4,6,13H,5H2,1H3,(H,24,25,26,30)/t15-/m1/s1
InChIKeyVJWGPUIOHOLBHI-OAHLLOKOSA-N
MW447.76 g/mol
LogP3.98
Rot. Bonds2

About (3R)-11-chloro-N-[6-(difluoromethyl)pyrimidin-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-[6-(difluoromethyl)pyrimidin-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 156539768) has the molecular formula C16H11ClF5N7O and a molecular weight of 447.76 g/mol. Its IUPAC name is (3R)-11-chloro-N-[6-(difluoromethyl)pyrimidin-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-[6-(difluoromethyl)pyrimidin-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 CID156539768
Molecular FormulaC16H11ClF5N7O
Molecular Weight447.76 g/mol
Exact Mass447.06
IUPAC Name(3R)-11-chloro-N-[6-(difluoromethyl)pyrimidin-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)Nc2cc(C(F)F)ncn2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C16H11ClF5N7O/c1-15(16(20,21)22)5-28(8-4-23-11-3-9(17)27-29(11)12(8)15)14(30)26-10-2-7(13(18)19)24-6-25-10/h2-4,6,13H,5H2,1H3,(H,24,25,26,30)/t15-/m1/s1
InChIKeyVJWGPUIOHOLBHI-OAHLLOKOSA-N
XLogP3.98
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.76
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-11-chloro-N-[6-(difluoromethyl)pyrimidin-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-[6-(difluoromethyl)pyrimidin-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-[6-(difluoromethyl)pyrimidin-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 156539768) is (3R)-11-chloro-N-[6-(difluoromethyl)pyrimidin-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-[6-(difluoromethyl)pyrimidin-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-[6-(difluoromethyl)pyrimidin-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)Nc2cc(C(F)F)ncn2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of (3R)-11-chloro-N-[6-(difluoromethyl)pyrimidin-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 VJWGPUIOHOLBHI-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H11ClF5N7O/c1-15(16(20,21)22)5-28(8-4-23-11-3-9(17)27-29(11)12(8)15)14(30)26-10-2-7(13(18)19)24-6-25-10/h2-4,6,13H,5H2,1H3,(H,24,25,26,30)/t15-/m1/s1.
What are the key properties of (3R)-11-chloro-N-[6-(difluoromethyl)pyrimidin-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-[6-(difluoromethyl)pyrimidin-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 447.76 g/mol, XLogP of 3.98, 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-[6-(difluoromethyl)pyrimidin-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 156539768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).