(3R)-11-chloro-N-[5-chloro-6-(1-methylpyrazol-4-yl)-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

C20H15Cl2F3N8O — CID 156540124

IUPAC(3R)-11-chloro-N-[5-chloro-6-(1-methylpyrazol-4-yl)-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
SMILESCn1cc(-c2ncc(NC(=O)N3C[C@@](C)(C(F)(F)F)c4c3cnc3cc(Cl)nn43)cc2Cl)cn1
InChIInChI=1S/C20H15Cl2F3N8O/c1-19(20(23,24)25)9-32(13-7-26-15-4-14(22)30-33(15)17(13)19)18(34)29-11-3-12(21)16(27-6-11)10-5-28-31(2)8-10/h3-8H,9H2,1-2H3,(H,29,34)/t19-/m1/s1
InChIKeyMURSIHWASQFIFS-LJQANCHMSA-N
MW511.30 g/mol
LogP4.70
Rot. Bonds2

About (3R)-11-chloro-N-[5-chloro-6-(1-methylpyrazol-4-yl)-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-[5-chloro-6-(1-methylpyrazol-4-yl)-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 156540124) has the molecular formula C20H15Cl2F3N8O and a molecular weight of 511.30 g/mol. Its IUPAC name is (3R)-11-chloro-N-[5-chloro-6-(1-methylpyrazol-4-yl)-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-[5-chloro-6-(1-methylpyrazol-4-yl)-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 CID156540124
Molecular FormulaC20H15Cl2F3N8O
Molecular Weight511.30 g/mol
Exact Mass510.07
IUPAC Name(3R)-11-chloro-N-[5-chloro-6-(1-methylpyrazol-4-yl)-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
SMILESCn1cc(-c2ncc(NC(=O)N3C[C@@](C)(C(F)(F)F)c4c3cnc3cc(Cl)nn43)cc2Cl)cn1
InChIInChI=1S/C20H15Cl2F3N8O/c1-19(20(23,24)25)9-32(13-7-26-15-4-14(22)30-33(15)17(13)19)18(34)29-11-3-12(21)16(27-6-11)10-5-28-31(2)8-10/h3-8H,9H2,1-2H3,(H,29,34)/t19-/m1/s1
InChIKeyMURSIHWASQFIFS-LJQANCHMSA-N
XLogP4.70
TPSA93.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.30
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-11-chloro-N-[5-chloro-6-(1-methylpyrazol-4-yl)-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-[5-chloro-6-(1-methylpyrazol-4-yl)-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-[5-chloro-6-(1-methylpyrazol-4-yl)-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 156540124) is (3R)-11-chloro-N-[5-chloro-6-(1-methylpyrazol-4-yl)-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-[5-chloro-6-(1-methylpyrazol-4-yl)-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-[5-chloro-6-(1-methylpyrazol-4-yl)-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 Cn1cc(-c2ncc(NC(=O)N3C[C@@](C)(C(F)(F)F)c4c3cnc3cc(Cl)nn43)cc2Cl)cn1.
What is the InChIKey of (3R)-11-chloro-N-[5-chloro-6-(1-methylpyrazol-4-yl)-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 MURSIHWASQFIFS-LJQANCHMSA-N. The full InChI is InChI=1S/C20H15Cl2F3N8O/c1-19(20(23,24)25)9-32(13-7-26-15-4-14(22)30-33(15)17(13)19)18(34)29-11-3-12(21)16(27-6-11)10-5-28-31(2)8-10/h3-8H,9H2,1-2H3,(H,29,34)/t19-/m1/s1.
What are the key properties of (3R)-11-chloro-N-[5-chloro-6-(1-methylpyrazol-4-yl)-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-[5-chloro-6-(1-methylpyrazol-4-yl)-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 511.30 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-N-[5-chloro-6-(1-methylpyrazol-4-yl)-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 156540124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).