3-[[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-hydroxymethyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile

C21H17F4N5O3 — CID 162595110

IUPAC3-[[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-hydroxymethyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile
SMILESCOc1c(C#N)ccc(OCC(F)(F)F)c1C(O)N1Cc2cn(-c3cncc(F)c3)nc2C1
InChIInChI=1S/C21H17F4N5O3/c1-32-19-12(5-26)2-3-17(33-11-21(23,24)25)18(19)20(31)29-8-13-9-30(28-16(13)10-29)15-4-14(22)6-27-7-15/h2-4,6-7,9,20,31H,8,10-11H2,1H3
InChIKeyPXUNVGLHCYWWBF-UHFFFAOYSA-N
MW463.39 g/mol
LogP3.23
Rot. Bonds6

About 3-[[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-hydroxymethyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile

3-[[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-hydroxymethyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 162595110) has the molecular formula C21H17F4N5O3 and a molecular weight of 463.39 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-hydroxymethyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name3-[[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-hydroxymethyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID162595110
Molecular FormulaC21H17F4N5O3
Molecular Weight463.39 g/mol
Exact Mass463.13
IUPAC Name3-[[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-hydroxymethyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile
SMILESCOc1c(C#N)ccc(OCC(F)(F)F)c1C(O)N1Cc2cn(-c3cncc(F)c3)nc2C1
InChIInChI=1S/C21H17F4N5O3/c1-32-19-12(5-26)2-3-17(33-11-21(23,24)25)18(19)20(31)29-8-13-9-30(28-16(13)10-29)15-4-14(22)6-27-7-15/h2-4,6-7,9,20,31H,8,10-11H2,1H3
InChIKeyPXUNVGLHCYWWBF-UHFFFAOYSA-N
XLogP3.23
TPSA96.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-(5-fluoro-6-methoxy-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 123974001
2-chloro-3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile
CID 123463572
2-methoxy-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479181
2-methoxy-3-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 123751600
3-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479122
2-chloro-3-[2-(6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethoxy)benzonitrile
CID 118478987
3-[2-(4-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 123958042
3-(2-pyridazin-4-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479347
1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
CID 87044584
2-chloro-3-[2-(3-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479255
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55961636
2,3-dimethoxy-4-(trifluoromethyl)benzonitrile
CID 117333541

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-hydroxymethyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 3-[[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-hydroxymethyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile (CID 162595110) is 3-[[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-hydroxymethyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 3-[[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-hydroxymethyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 3-[[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-hydroxymethyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile is COc1c(C#N)ccc(OCC(F)(F)F)c1C(O)N1Cc2cn(-c3cncc(F)c3)nc2C1.
What is the InChIKey of 3-[[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-hydroxymethyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is PXUNVGLHCYWWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N5O3/c1-32-19-12(5-26)2-3-17(33-11-21(23,24)25)18(19)20(31)29-8-13-9-30(28-16(13)10-29)15-4-14(22)6-27-7-15/h2-4,6-7,9,20,31H,8,10-11H2,1H3.
What are the key properties of 3-[[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-hydroxymethyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile?
3-[[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-hydroxymethyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 463.39 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-hydroxymethyl]-2-methoxy-4-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 162595110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).