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

C17H12Cl2F4N6O2 — CID 156539764

IUPAC(3S)-11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-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)CN(C(=O)Nc2cnc(OC(F)F)c(Cl)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C17H12Cl2F4N6O2/c1-17(14(20)21)6-28(9-5-24-11-3-10(19)27-29(11)12(9)17)16(30)26-7-2-8(18)13(25-4-7)31-15(22)23/h2-5,14-15H,6H2,1H3,(H,26,30)/t17-/m0/s1
InChIKeyVWCRBCMDBFUHPJ-KRWDZBQOSA-N
MW479.22 g/mol
LogP4.61
Rot. Bonds4

About (3S)-11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(3S)-11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 156539764) has the molecular formula C17H12Cl2F4N6O2 and a molecular weight of 479.22 g/mol. Its IUPAC name is (3S)-11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name(3S)-11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539764
Molecular FormulaC17H12Cl2F4N6O2
Molecular Weight479.22 g/mol
Exact Mass478.03
IUPAC Name(3S)-11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-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)CN(C(=O)Nc2cnc(OC(F)F)c(Cl)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C17H12Cl2F4N6O2/c1-17(14(20)21)6-28(9-5-24-11-3-10(19)27-29(11)12(9)17)16(30)26-7-2-8(18)13(25-4-7)31-15(22)23/h2-5,14-15H,6H2,1H3,(H,26,30)/t17-/m0/s1
InChIKeyVWCRBCMDBFUHPJ-KRWDZBQOSA-N
XLogP4.61
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.22
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The IUPAC name of (3S)-11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539764) is (3S)-11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-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 (3S)-11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The canonical SMILES for (3S)-11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-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)CN(C(=O)Nc2cnc(OC(F)F)c(Cl)c2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of (3S)-11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is VWCRBCMDBFUHPJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H12Cl2F4N6O2/c1-17(14(20)21)6-28(9-5-24-11-3-10(19)27-29(11)12(9)17)16(30)26-7-2-8(18)13(25-4-7)31-15(22)23/h2-5,14-15H,6H2,1H3,(H,26,30)/t17-/m0/s1.
What are the key properties of (3S)-11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(3S)-11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 479.22 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3-(difluoromethyl)-3-methyl-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 156539764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).