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N-[5-(azetidin-3-yloxy)-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

C20H17ClF5N7O3 — CID 170661481

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[5-(azetidin-3-yloxy)-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
SMILESCC1(C(F)(F)F)CN(C(=O)Nc2cc(OC3CNC3)c(=O)n(C(F)F)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C20H17ClF5N7O3/c1-19(20(24,25)26)8-32(11-6-28-14-3-13(21)30-33(14)15(11)19)18(35)29-9-2-12(36-10-4-27-5-10)16(34)31(7-9)17(22)23/h2-3,6-7,10,17,27H,4-5,8H2,1H3,(H,29,35)
InChIKeyYDEPSKQQINSHGR-UHFFFAOYSA-N
MW533.85 g/mol
LogP3.16
Rot. Bonds4

About N-[5-(azetidin-3-yloxy)-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

N-[5-(azetidin-3-yloxy)-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 170661481) has the molecular formula C20H17ClF5N7O3 and a molecular weight of 533.85 g/mol. Its IUPAC name is N-[5-(azetidin-3-yloxy)-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 NameN-[5-(azetidin-3-yloxy)-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 CID170661481
Molecular FormulaC20H17ClF5N7O3
Molecular Weight533.85 g/mol
Exact Mass533.10
IUPAC NameN-[5-(azetidin-3-yloxy)-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
SMILESCC1(C(F)(F)F)CN(C(=O)Nc2cc(OC3CNC3)c(=O)n(C(F)F)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C20H17ClF5N7O3/c1-19(20(24,25)26)8-32(11-6-28-14-3-13(21)30-33(14)15(11)19)18(35)29-9-2-12(36-10-4-27-5-10)16(34)31(7-9)17(22)23/h2-3,6-7,10,17,27H,4-5,8H2,1H3,(H,29,35)
InChIKeyYDEPSKQQINSHGR-UHFFFAOYSA-N
XLogP3.16
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.85
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-(azetidin-3-yloxy)-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 N-[5-(azetidin-3-yloxy)-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 N-[5-(azetidin-3-yloxy)-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 170661481) is N-[5-(azetidin-3-yloxy)-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 N-[5-(azetidin-3-yloxy)-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 N-[5-(azetidin-3-yloxy)-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 CC1(C(F)(F)F)CN(C(=O)Nc2cc(OC3CNC3)c(=O)n(C(F)F)c2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of N-[5-(azetidin-3-yloxy)-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 YDEPSKQQINSHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF5N7O3/c1-19(20(24,25)26)8-32(11-6-28-14-3-13(21)30-33(14)15(11)19)18(35)29-9-2-12(36-10-4-27-5-10)16(34)31(7-9)17(22)23/h2-3,6-7,10,17,27H,4-5,8H2,1H3,(H,29,35).
What are the key properties of N-[5-(azetidin-3-yloxy)-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?
N-[5-(azetidin-3-yloxy)-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 533.85 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azetidin-3-yloxy)-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 170661481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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