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

C19H16ClF5N6O3 — CID 156539627

IUPAC(3R)-11-chloro-N-[1-(difluoromethyl)-5-ethoxy-6-oxo-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCCOc1cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cn(C(F)F)c1=O
InChIInChI=1S/C19H16ClF5N6O3/c1-3-34-11-4-9(7-29(15(11)32)16(21)22)27-17(33)30-8-18(2,19(23,24)25)14-10(30)6-26-13-5-12(20)28-31(13)14/h4-7,16H,3,8H2,1-2H3,(H,27,33)/t18-/m1/s1
InChIKeyHAOJXAPSEHCUCD-GOSISDBHSA-N
MW506.82 g/mol
LogP4.21
Rot. Bonds4

About (3R)-11-chloro-N-[1-(difluoromethyl)-5-ethoxy-6-oxo-3-pyridinyl]-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)-5-ethoxy-6-oxo-3-pyridinyl]-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 156539627) has the molecular formula C19H16ClF5N6O3 and a molecular weight of 506.82 g/mol. Its IUPAC name is (3R)-11-chloro-N-[1-(difluoromethyl)-5-ethoxy-6-oxo-3-pyridinyl]-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)-5-ethoxy-6-oxo-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539627
Molecular FormulaC19H16ClF5N6O3
Molecular Weight506.82 g/mol
Exact Mass506.09
IUPAC Name(3R)-11-chloro-N-[1-(difluoromethyl)-5-ethoxy-6-oxo-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCCOc1cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cn(C(F)F)c1=O
InChIInChI=1S/C19H16ClF5N6O3/c1-3-34-11-4-9(7-29(15(11)32)16(21)22)27-17(33)30-8-18(2,19(23,24)25)14-10(30)6-26-13-5-12(20)28-31(13)14/h4-7,16H,3,8H2,1-2H3,(H,27,33)/t18-/m1/s1
InChIKeyHAOJXAPSEHCUCD-GOSISDBHSA-N
XLogP4.21
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.82
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-11-chloro-N-[1-(difluoromethyl)-5-ethoxy-6-oxo-3-pyridinyl]-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)-5-ethoxy-6-oxo-3-pyridinyl]-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)-5-ethoxy-6-oxo-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539627) is (3R)-11-chloro-N-[1-(difluoromethyl)-5-ethoxy-6-oxo-3-pyridinyl]-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)-5-ethoxy-6-oxo-3-pyridinyl]-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)-5-ethoxy-6-oxo-3-pyridinyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CCOc1cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cn(C(F)F)c1=O.
What is the InChIKey of (3R)-11-chloro-N-[1-(difluoromethyl)-5-ethoxy-6-oxo-3-pyridinyl]-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 HAOJXAPSEHCUCD-GOSISDBHSA-N. The full InChI is InChI=1S/C19H16ClF5N6O3/c1-3-34-11-4-9(7-29(15(11)32)16(21)22)27-17(33)30-8-18(2,19(23,24)25)14-10(30)6-26-13-5-12(20)28-31(13)14/h4-7,16H,3,8H2,1-2H3,(H,27,33)/t18-/m1/s1.
What are the key properties of (3R)-11-chloro-N-[1-(difluoromethyl)-5-ethoxy-6-oxo-3-pyridinyl]-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)-5-ethoxy-6-oxo-3-pyridinyl]-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 506.82 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-N-[1-(difluoromethyl)-5-ethoxy-6-oxo-3-pyridinyl]-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 156539627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).