(3R)-11-chloro-N-[5-chloro-6-[(2S)-oxolan-2-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

C20H17Cl2F3N6O2 — CID 156539513

IUPAC(3R)-11-chloro-N-[5-chloro-6-[(2S)-oxolan-2-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
SMILESC[C@@]1(C(F)(F)F)CN(C(=O)Nc2cnc([C@@H]3CCCO3)c(Cl)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C20H17Cl2F3N6O2/c1-19(20(23,24)25)9-30(12-8-26-15-6-14(22)29-31(15)17(12)19)18(32)28-10-5-11(21)16(27-7-10)13-3-2-4-33-13/h5-8,13H,2-4,9H2,1H3,(H,28,32)/t13-,19+/m0/s1
InChIKeyTZMVCZXOUQADEX-ORAYPTAESA-N
MW501.30 g/mol
LogP5.15
Rot. Bonds2

About (3R)-11-chloro-N-[5-chloro-6-[(2S)-oxolan-2-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-[(2S)-oxolan-2-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 156539513) has the molecular formula C20H17Cl2F3N6O2 and a molecular weight of 501.30 g/mol. Its IUPAC name is (3R)-11-chloro-N-[5-chloro-6-[(2S)-oxolan-2-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-[(2S)-oxolan-2-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 CID156539513
Molecular FormulaC20H17Cl2F3N6O2
Molecular Weight501.30 g/mol
Exact Mass500.07
IUPAC Name(3R)-11-chloro-N-[5-chloro-6-[(2S)-oxolan-2-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
SMILESC[C@@]1(C(F)(F)F)CN(C(=O)Nc2cnc([C@@H]3CCCO3)c(Cl)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C20H17Cl2F3N6O2/c1-19(20(23,24)25)9-30(12-8-26-15-6-14(22)29-31(15)17(12)19)18(32)28-10-5-11(21)16(27-7-10)13-3-2-4-33-13/h5-8,13H,2-4,9H2,1H3,(H,28,32)/t13-,19+/m0/s1
InChIKeyTZMVCZXOUQADEX-ORAYPTAESA-N
XLogP5.15
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.30
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-11-chloro-N-[5-chloro-6-[(2S)-oxolan-2-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-[(2S)-oxolan-2-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-[(2S)-oxolan-2-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 156539513) is (3R)-11-chloro-N-[5-chloro-6-[(2S)-oxolan-2-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-[(2S)-oxolan-2-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-[(2S)-oxolan-2-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 C[C@@]1(C(F)(F)F)CN(C(=O)Nc2cnc([C@@H]3CCCO3)c(Cl)c2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of (3R)-11-chloro-N-[5-chloro-6-[(2S)-oxolan-2-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 TZMVCZXOUQADEX-ORAYPTAESA-N. The full InChI is InChI=1S/C20H17Cl2F3N6O2/c1-19(20(23,24)25)9-30(12-8-26-15-6-14(22)29-31(15)17(12)19)18(32)28-10-5-11(21)16(27-7-10)13-3-2-4-33-13/h5-8,13H,2-4,9H2,1H3,(H,28,32)/t13-,19+/m0/s1.
What are the key properties of (3R)-11-chloro-N-[5-chloro-6-[(2S)-oxolan-2-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-[(2S)-oxolan-2-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 501.30 g/mol, XLogP of 5.15, 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-[5-chloro-6-[(2S)-oxolan-2-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 156539513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).