11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C18H15Cl2F2N5O2 — CID 164599936

IUPAC11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCC1(C)CC(C(=O)Nc2cnc(OC(F)F)c(Cl)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C18H15Cl2F2N5O2/c1-18(2)5-9(10-7-23-13-4-12(20)26-27(13)14(10)18)15(28)25-8-3-11(19)16(24-6-8)29-17(21)22/h3-4,6-7,9,17H,5H2,1-2H3,(H,25,28)
InChIKeySMKHXVYDMSWTRO-UHFFFAOYSA-N
MW442.25 g/mol
LogP4.44
Rot. Bonds4

About 11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 164599936) has the molecular formula C18H15Cl2F2N5O2 and a molecular weight of 442.25 g/mol. Its IUPAC name is 11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID164599936
Molecular FormulaC18H15Cl2F2N5O2
Molecular Weight442.25 g/mol
Exact Mass441.06
IUPAC Name11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCC1(C)CC(C(=O)Nc2cnc(OC(F)F)c(Cl)c2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C18H15Cl2F2N5O2/c1-18(2)5-9(10-7-23-13-4-12(20)26-27(13)14(10)18)15(28)25-8-3-11(19)16(24-6-8)29-17(21)22/h3-4,6-7,9,17H,5H2,1-2H3,(H,25,28)
InChIKeySMKHXVYDMSWTRO-UHFFFAOYSA-N
XLogP4.44
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.25
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[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 11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The IUPAC name of 11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 164599936) is 11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.
What is the SMILES notation for 11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The canonical SMILES for 11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CC1(C)CC(C(=O)Nc2cnc(OC(F)F)c(Cl)c2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of 11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is SMKHXVYDMSWTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F2N5O2/c1-18(2)5-9(10-7-23-13-4-12(20)26-27(13)14(10)18)15(28)25-8-3-11(19)16(24-6-8)29-17(21)22/h3-4,6-7,9,17H,5H2,1-2H3,(H,25,28).
What are the key properties of 11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 442.25 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-N-[5-chloro-6-(difluoromethoxy)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 164599936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).