5-(5-fluoro-2-pyridinyl)-2-[2-(4-methylpyrazol-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C17H22FN5 — CID 163352628

IUPAC5-(5-fluoro-2-pyridinyl)-2-[2-(4-methylpyrazol-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1cnn(CCN2CC3CN(c4ccc(F)cn4)CC3C2)c1
InChIInChI=1S/C17H22FN5/c1-13-6-20-23(8-13)5-4-21-9-14-11-22(12-15(14)10-21)17-3-2-16(18)7-19-17/h2-3,6-8,14-15H,4-5,9-12H2,1H3
InChIKeyTWWDZNOQKLEINL-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.79
Rot. Bonds4

About 5-(5-fluoro-2-pyridinyl)-2-[2-(4-methylpyrazol-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-(5-fluoro-2-pyridinyl)-2-[2-(4-methylpyrazol-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 163352628) has the molecular formula C17H22FN5 and a molecular weight of 315.40 g/mol. Its IUPAC name is 5-(5-fluoro-2-pyridinyl)-2-[2-(4-methylpyrazol-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(5-fluoro-2-pyridinyl)-2-[2-(4-methylpyrazol-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID163352628
Molecular FormulaC17H22FN5
Molecular Weight315.40 g/mol
Exact Mass315.19
IUPAC Name5-(5-fluoro-2-pyridinyl)-2-[2-(4-methylpyrazol-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1cnn(CCN2CC3CN(c4ccc(F)cn4)CC3C2)c1
InChIInChI=1S/C17H22FN5/c1-13-6-20-23(8-13)5-4-21-9-14-11-22(12-15(14)10-21)17-3-2-16(18)7-19-17/h2-3,6-8,14-15H,4-5,9-12H2,1H3
InChIKeyTWWDZNOQKLEINL-UHFFFAOYSA-N
XLogP1.79
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-(4-Fluorophenyl)-5-(1h-Pyrrol-1-Yl)-1h-Pyrazol-1-Yl)-N,N-Dimethylethanamine
CID 71306441
3,4,4-Trimethyl-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-2-pyridinyl]imidazolidin-2-one
CID 53494024
1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane
CID 70719281
1-(4-Fluorophenyl)-4-[3-(1-pyrrolidin-1-ylbutan-2-yl)imidazol-4-yl]pyrazole
CID 46980325
N-[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine
CID 46989405
2-{3-isobutyl-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-1-yl}pyridine
CID 50955091
2-{3-isopropyl-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-1-yl}pyridine
CID 50955232
6-[2-(Pyrazol-1-ylmethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 53588108
6-[2-[(4-Methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 53619921
1-(4-Fluorobenzyl)-5-(4-methylpyrimidin-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole
CID 56701544
5-(2,5-Dimethylpyrimidin-4-yl)-1-(4-fluorobenzyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole
CID 56710362
1-(4-Fluorobenzyl)-5-pyrimidin-2-yl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole
CID 56714501

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-2-pyridinyl)-2-[2-(4-methylpyrazol-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(5-fluoro-2-pyridinyl)-2-[2-(4-methylpyrazol-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 163352628) is 5-(5-fluoro-2-pyridinyl)-2-[2-(4-methylpyrazol-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(5-fluoro-2-pyridinyl)-2-[2-(4-methylpyrazol-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(5-fluoro-2-pyridinyl)-2-[2-(4-methylpyrazol-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Cc1cnn(CCN2CC3CN(c4ccc(F)cn4)CC3C2)c1.
What is the InChIKey of 5-(5-fluoro-2-pyridinyl)-2-[2-(4-methylpyrazol-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is TWWDZNOQKLEINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5/c1-13-6-20-23(8-13)5-4-21-9-14-11-22(12-15(14)10-21)17-3-2-16(18)7-19-17/h2-3,6-8,14-15H,4-5,9-12H2,1H3.
What are the key properties of 5-(5-fluoro-2-pyridinyl)-2-[2-(4-methylpyrazol-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-(5-fluoro-2-pyridinyl)-2-[2-(4-methylpyrazol-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 315.40 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-2-pyridinyl)-2-[2-(4-methylpyrazol-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 163352628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).