(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

C22H16ClFN8OS — CID 177249684

IUPAC(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
SMILESC[C@@]1(c2cncs2)C[C@H](C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2ccc3cc(F)nn3c21
InChIInChI=1S/C22H16ClFN8OS/c1-22(17-10-25-11-34-17)8-15(14-3-2-13-7-18(24)30-31(13)19(14)22)21(33)29-12-6-16(23)20(26-9-12)32-27-4-5-28-32/h2-7,9-11,15H,8H2,1H3,(H,29,33)/t15-,22-/m0/s1
InChIKeyDONGRUALNQVDSF-NYHFZMIOSA-N
MW494.94 g/mol
LogP3.99
Rot. Bonds4

About (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

(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 (PubChem CID 177249684) has the molecular formula C22H16ClFN8OS and a molecular weight of 494.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177249684
Molecular FormulaC22H16ClFN8OS
Molecular Weight494.94 g/mol
Exact Mass494.08
IUPAC Name(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
SMILESC[C@@]1(c2cncs2)C[C@H](C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2ccc3cc(F)nn3c21
InChIInChI=1S/C22H16ClFN8OS/c1-22(17-10-25-11-34-17)8-15(14-3-2-13-7-18(24)30-31(13)19(14)22)21(33)29-12-6-16(23)20(26-9-12)32-27-4-5-28-32/h2-7,9-11,15H,8H2,1H3,(H,29,33)/t15-,22-/m0/s1
InChIKeyDONGRUALNQVDSF-NYHFZMIOSA-N
XLogP3.99
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.94
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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
(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
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]-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
(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
(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)-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]-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
(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
(3S,5S)-11-fluoro-3-methyl-3-(1-methylpyrazol-4-yl)-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 170741434

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1(c2cncs2)C[C@H](C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)c2ccc3cc(F)nn3c21.
What is the InChIKey of (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?
The InChIKey is DONGRUALNQVDSF-NYHFZMIOSA-N. The full InChI is InChI=1S/C22H16ClFN8OS/c1-22(17-10-25-11-34-17)8-15(14-3-2-13-7-18(24)30-31(13)19(14)22)21(33)29-12-6-16(23)20(26-9-12)32-27-4-5-28-32/h2-7,9-11,15H,8H2,1H3,(H,29,33)/t15-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 494.94 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177249684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).