3-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-5-(trifluoromethyl)benzamide

C21H18F4N4O2 — CID 177051389

IUPAC3-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-5-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2cc3n(n2)CCC[C@@H]3NC(=O)c2cc(F)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C21H18F4N4O2/c1-31-19-9-12(4-5-26-19)17-11-18-16(3-2-6-29(18)28-17)27-20(30)13-7-14(21(23,24)25)10-15(22)8-13/h4-5,7-11,16H,2-3,6H2,1H3,(H,27,30)/t16-/m0/s1
InChIKeyCAQPGMYTSBWPQO-INIZCTEOSA-N
MW434.39 g/mol
LogP4.38
Rot. Bonds4

About 3-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-5-(trifluoromethyl)benzamide

3-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-5-(trifluoromethyl)benzamide (PubChem CID 177051389) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is 3-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-5-(trifluoromethyl)benzamide
PubChem CID177051389
Molecular FormulaC21H18F4N4O2
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Name3-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-5-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2cc3n(n2)CCC[C@@H]3NC(=O)c2cc(F)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C21H18F4N4O2/c1-31-19-9-12(4-5-26-19)17-11-18-16(3-2-6-29(18)28-17)27-20(30)13-7-14(21(23,24)25)10-15(22)8-13/h4-5,7-11,16H,2-3,6H2,1H3,(H,27,30)/t16-/m0/s1
InChIKeyCAQPGMYTSBWPQO-INIZCTEOSA-N
XLogP4.38
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-((1R,3S)-3-amino-2,2,3-trimethylcyclopentylamino)-6-(6-methoxypyridin-3-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 86707711
4-Fluoro-3-(((5-(1-methyl-1H-pyrazol-3-yl)pyridin-3-yl)methyl)amino)-N-(3-(trifluoromethoxy)phenyl)benzamide
CID 145925694
N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)H-pyrazolo[1,5-a]pyridine-3-carboxamide
CID 11057969
3-[(4-bromo-1H-pyrazol-1-yl)methyl]-N-(6-methoxy-3-pyridinyl)benzamide
CID 1235939
2-(4-pyrazolo[1,5-b]pyridazin-3-ylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]acetamide
CID 25242540
N-(2-(((1-phenyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)carbonyl)amino)ethyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 46865791
6-Ethoxy-N-[2-({[1-phenyl-3-(trifluoromethyl)-1Hpyrazol-4-yl]carbonyl}amino)ethyl]pyridine-3-carboxamide
CID 46885191
N-[1-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pyridine-2-carboxamide
CID 50898239
2'-tert-butyl-1-(3-methoxyisoquinoline-6-carbonyl)-4',6'-dihydrospiro[piperidine-4,5'-pyrazolo[3,4-c]pyridin]-7'(2'H)-one
CID 67491582
2-Tert-butyl-1'-(1-methoxyisoquinoline-7-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 73292726
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(2-methoxy-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117769476
US10364238, Example 42
CID 121365159

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-5-(trifluoromethyl)benzamide (CID 177051389) is 3-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-5-(trifluoromethyl)benzamide is COc1cc(-c2cc3n(n2)CCC[C@@H]3NC(=O)c2cc(F)cc(C(F)(F)F)c2)ccn1.
What is the InChIKey of 3-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is CAQPGMYTSBWPQO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c1-31-19-9-12(4-5-26-19)17-11-18-16(3-2-6-29(18)28-17)27-20(30)13-7-14(21(23,24)25)10-15(22)8-13/h4-5,7-11,16H,2-3,6H2,1H3,(H,27,30)/t16-/m0/s1.
What are the key properties of 3-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-5-(trifluoromethyl)benzamide?
3-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 434.39 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 177051389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).