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

C20H19ClF5N7O3 — CID 156563849

IUPAC(3R)-N-[5-[(2R)-2-aminopropoxy]-1-(difluoromethyl)-6-oxo-3-pyridinyl]-11-chloro-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@@H](N)COc1cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cn(C(F)F)c1=O
InChIInChI=1S/C20H19ClF5N7O3/c1-9(27)7-36-12-3-10(6-31(16(12)34)17(22)23)29-18(35)32-8-19(2,20(24,25)26)15-11(32)5-28-14-4-13(21)30-33(14)15/h3-6,9,17H,7-8,27H2,1-2H3,(H,29,35)/t9-,19-/m1/s1
InChIKeyVUJJMPWEBVTRCR-AYLIAGHASA-N
MW535.86 g/mol
LogP3.54
Rot. Bonds5

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

(3R)-N-[5-[(2R)-2-aminopropoxy]-1-(difluoromethyl)-6-oxo-3-pyridinyl]-11-chloro-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 156563849) has the molecular formula C20H19ClF5N7O3 and a molecular weight of 535.86 g/mol. Its IUPAC name is (3R)-N-[5-[(2R)-2-aminopropoxy]-1-(difluoromethyl)-6-oxo-3-pyridinyl]-11-chloro-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)-N-[5-[(2R)-2-aminopropoxy]-1-(difluoromethyl)-6-oxo-3-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID156563849
Molecular FormulaC20H19ClF5N7O3
Molecular Weight535.86 g/mol
Exact Mass535.12
IUPAC Name(3R)-N-[5-[(2R)-2-aminopropoxy]-1-(difluoromethyl)-6-oxo-3-pyridinyl]-11-chloro-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@@H](N)COc1cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cn(C(F)F)c1=O
InChIInChI=1S/C20H19ClF5N7O3/c1-9(27)7-36-12-3-10(6-31(16(12)34)17(22)23)29-18(35)32-8-19(2,20(24,25)26)15-11(32)5-28-14-4-13(21)30-33(14)15/h3-6,9,17H,7-8,27H2,1-2H3,(H,29,35)/t9-,19-/m1/s1
InChIKeyVUJJMPWEBVTRCR-AYLIAGHASA-N
XLogP3.54
TPSA119.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.86
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-N-[5-[(2R)-2-aminopropoxy]-1-(difluoromethyl)-6-oxo-3-pyridinyl]-11-chloro-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)-N-[5-[(2R)-2-aminopropoxy]-1-(difluoromethyl)-6-oxo-3-pyridinyl]-11-chloro-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)-N-[5-[(2R)-2-aminopropoxy]-1-(difluoromethyl)-6-oxo-3-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 156563849) is (3R)-N-[5-[(2R)-2-aminopropoxy]-1-(difluoromethyl)-6-oxo-3-pyridinyl]-11-chloro-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)-N-[5-[(2R)-2-aminopropoxy]-1-(difluoromethyl)-6-oxo-3-pyridinyl]-11-chloro-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)-N-[5-[(2R)-2-aminopropoxy]-1-(difluoromethyl)-6-oxo-3-pyridinyl]-11-chloro-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@@H](N)COc1cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cn(C(F)F)c1=O.
What is the InChIKey of (3R)-N-[5-[(2R)-2-aminopropoxy]-1-(difluoromethyl)-6-oxo-3-pyridinyl]-11-chloro-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 VUJJMPWEBVTRCR-AYLIAGHASA-N. The full InChI is InChI=1S/C20H19ClF5N7O3/c1-9(27)7-36-12-3-10(6-31(16(12)34)17(22)23)29-18(35)32-8-19(2,20(24,25)26)15-11(32)5-28-14-4-13(21)30-33(14)15/h3-6,9,17H,7-8,27H2,1-2H3,(H,29,35)/t9-,19-/m1/s1.
What are the key properties of (3R)-N-[5-[(2R)-2-aminopropoxy]-1-(difluoromethyl)-6-oxo-3-pyridinyl]-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(3R)-N-[5-[(2R)-2-aminopropoxy]-1-(difluoromethyl)-6-oxo-3-pyridinyl]-11-chloro-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 535.86 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-[(2R)-2-aminopropoxy]-1-(difluoromethyl)-6-oxo-3-pyridinyl]-11-chloro-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 156563849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).