(3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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

C21H19ClF5N7O3 — CID 156539936

IUPAC(3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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
SMILESCN(C)C(=O)COc1ncc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc1C(F)F
InChIInChI=1S/C21H19ClF5N7O3/c1-20(21(25,26)27)9-33(12-7-28-14-5-13(22)31-34(14)16(12)20)19(36)30-10-4-11(17(23)24)18(29-6-10)37-8-15(35)32(2)3/h4-7,17H,8-9H2,1-3H3,(H,30,36)/t20-/m1/s1
InChIKeyFJWUZJWTCPZWGR-HXUWFJFHSA-N
MW547.87 g/mol
LogP4.05
Rot. Bonds5

About (3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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 156539936) has the molecular formula C21H19ClF5N7O3 and a molecular weight of 547.87 g/mol. Its IUPAC name is (3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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 CID156539936
Molecular FormulaC21H19ClF5N7O3
Molecular Weight547.87 g/mol
Exact Mass547.12
IUPAC Name(3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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
SMILESCN(C)C(=O)COc1ncc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc1C(F)F
InChIInChI=1S/C21H19ClF5N7O3/c1-20(21(25,26)27)9-33(12-7-28-14-5-13(22)31-34(14)16(12)20)19(36)30-10-4-11(17(23)24)18(29-6-10)37-8-15(35)32(2)3/h4-7,17H,8-9H2,1-3H3,(H,30,36)/t20-/m1/s1
InChIKeyFJWUZJWTCPZWGR-HXUWFJFHSA-N
XLogP4.05
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.87
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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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Related Compounds

US9815842, Example 89
CID 118540112
US9815842, Example 97
CID 129072265
US9815842, Example 93
CID 129072364
5-[(5-chloro-2-propan-2-yloxy-3-pyridinyl)amino]-N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137457909
2-amino-6-chloro-N-[4-[2-(dimethylamino)ethoxy]-6-(trifluoromethyl)pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 76286807
9-(4-(3-Methyl-5-
CID 129140083
9-(4-(5-Methyl-3-
CID 129140164
US20240018157, Example 45
CID 156539323
US20240018157, Example 82
CID 156539342
US20240018157, Example 66
CID 156539359
US20240018157, Example 58
CID 156539363
US20240018157, Example 111
CID 156539401

Frequently Asked Questions

What is the IUPAC name of (3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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 156539936) is (3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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 CN(C)C(=O)COc1ncc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cc1C(F)F.
What is the InChIKey of (3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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 FJWUZJWTCPZWGR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H19ClF5N7O3/c1-20(21(25,26)27)9-33(12-7-28-14-5-13(22)31-34(14)16(12)20)19(36)30-10-4-11(17(23)24)18(29-6-10)37-8-15(35)32(2)3/h4-7,17H,8-9H2,1-3H3,(H,30,36)/t20-/m1/s1.
What are the key properties of (3R)-11-chloro-N-[5-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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 547.87 g/mol, XLogP of 4.05, 5 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-(difluoromethyl)-6-[2-(dimethylamino)-2-oxoethoxy]-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 156539936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).