(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

C19H16ClFN8O — CID 164600367

IUPAC(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
SMILESCC1(C)C[C@H](C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cnc3cc(F)nn3c21
InChIInChI=1S/C19H16ClFN8O/c1-19(2)7-11(12-9-22-15-6-14(21)27-28(15)16(12)19)18(30)26-10-5-13(20)17(23-8-10)29-24-3-4-25-29/h3-6,8-9,11H,7H2,1-2H3,(H,26,30)/t11-/m0/s1
InChIKeyCDLWJWWFIUSCPI-NSHDSACASA-N
MW426.84 g/mol
LogP2.90
Rot. Bonds3

About (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

(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 (PubChem CID 164600367) has the molecular formula C19H16ClFN8O and a molecular weight of 426.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164600367
Molecular FormulaC19H16ClFN8O
Molecular Weight426.84 g/mol
Exact Mass426.11
IUPAC Name(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
SMILESCC1(C)C[C@H](C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cnc3cc(F)nn3c21
InChIInChI=1S/C19H16ClFN8O/c1-19(2)7-11(12-9-22-15-6-14(21)27-28(15)16(12)19)18(30)26-10-5-13(20)17(23-8-10)29-24-3-4-25-29/h3-6,8-9,11H,7H2,1-2H3,(H,26,30)/t11-/m0/s1
InChIKeyCDLWJWWFIUSCPI-NSHDSACASA-N
XLogP2.90
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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)-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
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
(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
(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
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
(3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-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 170741382
(3R)-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 170741232
(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]-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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C[C@H](C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2cnc3cc(F)nn3c21.
What is the InChIKey of (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?
The InChIKey is CDLWJWWFIUSCPI-NSHDSACASA-N. The full InChI is InChI=1S/C19H16ClFN8O/c1-19(2)7-11(12-9-22-15-6-14(21)27-28(15)16(12)19)18(30)26-10-5-13(20)17(23-8-10)29-24-3-4-25-29/h3-6,8-9,11H,7H2,1-2H3,(H,26,30)/t11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.84 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164600367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).