(5S)-11-fluoro-N-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C19H17F4N5O2 — CID 164599976

IUPAC(5S)-11-fluoro-N-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCOc1cnc(C(F)(F)F)cc1NC(=O)[C@H]1CC(C)(C)c2c1cnc1cc(F)nn21
InChIInChI=1S/C19H17F4N5O2/c1-18(2)6-9(10-7-25-15-5-14(20)27-28(15)16(10)18)17(29)26-11-4-13(19(21,22)23)24-8-12(11)30-3/h4-5,7-9H,6H2,1-3H3,(H,24,26,29)/t9-/m0/s1
InChIKeyGVKPIXBHYPMETI-VIFPVBQESA-N
MW423.37 g/mol
LogP3.69
Rot. Bonds3

About (5S)-11-fluoro-N-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(5S)-11-fluoro-N-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 164599976) has the molecular formula C19H17F4N5O2 and a molecular weight of 423.37 g/mol. Its IUPAC name is (5S)-11-fluoro-N-[5-methoxy-2-(trifluoromethyl)-4-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 Name(5S)-11-fluoro-N-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID164599976
Molecular FormulaC19H17F4N5O2
Molecular Weight423.37 g/mol
Exact Mass423.13
IUPAC Name(5S)-11-fluoro-N-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCOc1cnc(C(F)(F)F)cc1NC(=O)[C@H]1CC(C)(C)c2c1cnc1cc(F)nn21
InChIInChI=1S/C19H17F4N5O2/c1-18(2)6-9(10-7-25-15-5-14(20)27-28(15)16(10)18)17(29)26-11-4-13(19(21,22)23)24-8-12(11)30-3/h4-5,7-9H,6H2,1-3H3,(H,24,26,29)/t9-/m0/s1
InChIKeyGVKPIXBHYPMETI-VIFPVBQESA-N
XLogP3.69
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-11-fluoro-N-[5-methoxy-2-(trifluoromethyl)-4-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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Related Compounds

N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]acetamide
CID 25138078
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]propanamide
CID 25138082
US9777000, Example 3.7
CID 90383104
US10544143, Example 734
CID 138686263
3-(2,4-dimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-3-yl)-N-(4-methoxyphenyl)propanamide
CID 20867572
3-(2,4-dimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-3-yl)-N-(2-methoxyphenyl)propanamide
CID 20867561
US20260028365, Example 375
CID 170730867
US20260028365, Example 397
CID 170730941
US20260028365, Example 97
CID 170731012
US20260028365, Example 383
CID 170731245
US20260028365, Example 363
CID 170731271
US20260028365, Example 395
CID 175990721

Frequently Asked Questions

What is the IUPAC name of (5S)-11-fluoro-N-[5-methoxy-2-(trifluoromethyl)-4-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 (5S)-11-fluoro-N-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 164599976) is (5S)-11-fluoro-N-[5-methoxy-2-(trifluoromethyl)-4-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 (5S)-11-fluoro-N-[5-methoxy-2-(trifluoromethyl)-4-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 (5S)-11-fluoro-N-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is COc1cnc(C(F)(F)F)cc1NC(=O)[C@H]1CC(C)(C)c2c1cnc1cc(F)nn21.
What is the InChIKey of (5S)-11-fluoro-N-[5-methoxy-2-(trifluoromethyl)-4-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 GVKPIXBHYPMETI-VIFPVBQESA-N. The full InChI is InChI=1S/C19H17F4N5O2/c1-18(2)6-9(10-7-25-15-5-14(20)27-28(15)16(10)18)17(29)26-11-4-13(19(21,22)23)24-8-12(11)30-3/h4-5,7-9H,6H2,1-3H3,(H,24,26,29)/t9-/m0/s1.
What are the key properties of (5S)-11-fluoro-N-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(5S)-11-fluoro-N-[5-methoxy-2-(trifluoromethyl)-4-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 423.37 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-11-fluoro-N-[5-methoxy-2-(trifluoromethyl)-4-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 164599976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).