N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-8-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C21H19ClFN7O — CID 164599997

IUPACN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-8-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCc1cc2c(F)cc3c(n2n1)C(C)(C)CC3C(=O)Nc1cnc(-n2nccn2)c(Cl)c1
InChIInChI=1S/C21H19ClFN7O/c1-11-6-17-16(23)8-13-14(9-21(2,3)18(13)29(17)28-11)20(31)27-12-7-15(22)19(24-10-12)30-25-4-5-26-30/h4-8,10,14H,9H2,1-3H3,(H,27,31)
InChIKeyNXKPACVZIFCSQS-UHFFFAOYSA-N
MW439.88 g/mol
LogP3.81
Rot. Bonds3

About N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-8-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-8-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 164599997) has the molecular formula C21H19ClFN7O and a molecular weight of 439.88 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-8-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-8-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID164599997
Molecular FormulaC21H19ClFN7O
Molecular Weight439.88 g/mol
Exact Mass439.13
IUPAC NameN-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-8-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCc1cc2c(F)cc3c(n2n1)C(C)(C)CC3C(=O)Nc1cnc(-n2nccn2)c(Cl)c1
InChIInChI=1S/C21H19ClFN7O/c1-11-6-17-16(23)8-13-14(9-21(2,3)18(13)29(17)28-11)20(31)27-12-7-15(22)19(24-10-12)30-25-4-5-26-30/h4-8,10,14H,9H2,1-3H3,(H,27,31)
InChIKeyNXKPACVZIFCSQS-UHFFFAOYSA-N
XLogP3.81
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-8-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide with MolForge

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Related Compounds

(5R)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600306
(5R)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-10-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600465
(5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600367
(5R)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-10,11-difluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600026
(5S)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600659
(5R)-11-chloro-3,3-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600113
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3-methyl-3-(1-methylpyrazol-3-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 174175912
11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]spiro[1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3,1'-cyclobutane]-5-carboxamide
CID 171466324
(5R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-yl-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600331
(3R,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3-methyl-3-(1,3-thiazol-5-yl)-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 177249684
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-(1-cyclopropylpyrazol-4-yl)-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 174175861
(3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-11-fluoro-3-methyl-3-(1-propan-2-ylpyrazol-4-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 170741133

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-8-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-8-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 164599997) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-8-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.
What is the SMILES notation for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-8-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-8-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is Cc1cc2c(F)cc3c(n2n1)C(C)(C)CC3C(=O)Nc1cnc(-n2nccn2)c(Cl)c1.
What is the InChIKey of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-8-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is NXKPACVZIFCSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN7O/c1-11-6-17-16(23)8-13-14(9-21(2,3)18(13)29(17)28-11)20(31)27-12-7-15(22)19(24-10-12)30-25-4-5-26-30/h4-8,10,14H,9H2,1-3H3,(H,27,31).
What are the key properties of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-8-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-8-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 439.88 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-8-fluoro-3,3,11-trimethyl-1,12-diazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 164599997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).