(3R)-11-chloro-3-methyl-N-[2-(oxetan-3-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C20H16ClF6N7O2 — CID 156539870

IUPAC(3R)-11-chloro-3-methyl-N-[2-(oxetan-3-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-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(NC3COC3)nc(C(F)(F)F)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C20H16ClF6N7O2/c1-18(20(25,26)27)8-33(11-5-28-15-4-13(21)32-34(15)16(11)18)17(35)30-9-2-12(19(22,23)24)31-14(3-9)29-10-6-36-7-10/h2-5,10H,6-8H2,1H3,(H2,29,30,31,35)/t18-/m1/s1
InChIKeySVUOIUDUGRNDOP-GOSISDBHSA-N
MW535.84 g/mol
LogP4.48
Rot. Bonds3

About (3R)-11-chloro-3-methyl-N-[2-(oxetan-3-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(3R)-11-chloro-3-methyl-N-[2-(oxetan-3-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 156539870) has the molecular formula C20H16ClF6N7O2 and a molecular weight of 535.84 g/mol. Its IUPAC name is (3R)-11-chloro-3-methyl-N-[2-(oxetan-3-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-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-3-methyl-N-[2-(oxetan-3-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156539870
Molecular FormulaC20H16ClF6N7O2
Molecular Weight535.84 g/mol
Exact Mass535.10
IUPAC Name(3R)-11-chloro-3-methyl-N-[2-(oxetan-3-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-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(NC3COC3)nc(C(F)(F)F)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C20H16ClF6N7O2/c1-18(20(25,26)27)8-33(11-5-28-15-4-13(21)32-34(15)16(11)18)17(35)30-9-2-12(19(22,23)24)31-14(3-9)29-10-6-36-7-10/h2-5,10H,6-8H2,1H3,(H2,29,30,31,35)/t18-/m1/s1
InChIKeySVUOIUDUGRNDOP-GOSISDBHSA-N
XLogP4.48
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.84
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-11-chloro-3-methyl-N-[2-(oxetan-3-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-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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Related Compounds

(3R)-N-[5-chloro-6-(triazol-2-yl)pyridin-3-yl]-11-fluoro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 156539584
US20240018157, Example 16
CID 156539432
1-(2-Chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 127050486
1-[2-chloro-7-[(3S,5S)-3,5-dimethylmorpholin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]urea
CID 146680905
US9815842, Example 75
CID 118540066
US9815842, Example 77
CID 118540080
US9815842, Example 4
CID 118540087
US9815842, Example 37
CID 118540110
US9815842, Example 80
CID 118540134
US9815842, Example 111
CID 118540141
US9815842, Example 107
CID 118540148
US9815842, Example 15
CID 118540180

Frequently Asked Questions

What is the IUPAC name of (3R)-11-chloro-3-methyl-N-[2-(oxetan-3-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-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-3-methyl-N-[2-(oxetan-3-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156539870) is (3R)-11-chloro-3-methyl-N-[2-(oxetan-3-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-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-3-methyl-N-[2-(oxetan-3-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-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-3-methyl-N-[2-(oxetan-3-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-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(NC3COC3)nc(C(F)(F)F)c2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of (3R)-11-chloro-3-methyl-N-[2-(oxetan-3-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is SVUOIUDUGRNDOP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H16ClF6N7O2/c1-18(20(25,26)27)8-33(11-5-28-15-4-13(21)32-34(15)16(11)18)17(35)30-9-2-12(19(22,23)24)31-14(3-9)29-10-6-36-7-10/h2-5,10H,6-8H2,1H3,(H2,29,30,31,35)/t18-/m1/s1.
What are the key properties of (3R)-11-chloro-3-methyl-N-[2-(oxetan-3-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(3R)-11-chloro-3-methyl-N-[2-(oxetan-3-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-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 535.84 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-chloro-3-methyl-N-[2-(oxetan-3-ylamino)-6-(trifluoromethyl)-4-pyridinyl]-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 156539870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).