3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,4,4-trifluorocyclohexyl)benzonitrile

C25H21F4N5O2 — CID 118478953

IUPAC3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,4,4-trifluorocyclohexyl)benzonitrile
SMILESCOc1c(C#N)ccc(C2(F)CCC(F)(F)CC2)c1C(=O)N1Cc2cn(-c3ccc(F)cn3)nc2C1
InChIInChI=1S/C25H21F4N5O2/c1-36-22-15(10-30)2-4-18(24(27)6-8-25(28,29)9-7-24)21(22)23(35)33-12-16-13-34(32-19(16)14-33)20-5-3-17(26)11-31-20/h2-5,11,13H,6-9,12,14H2,1H3
InChIKeyOMFMFHJZLDNRID-UHFFFAOYSA-N
MW499.47 g/mol
LogP4.82
Rot. Bonds4

About 3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,4,4-trifluorocyclohexyl)benzonitrile

3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,4,4-trifluorocyclohexyl)benzonitrile (PubChem CID 118478953) has the molecular formula C25H21F4N5O2 and a molecular weight of 499.47 g/mol. Its IUPAC name is 3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,4,4-trifluorocyclohexyl)benzonitrile.

Molecular Properties

Compound Name3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,4,4-trifluorocyclohexyl)benzonitrile
PubChem CID118478953
Molecular FormulaC25H21F4N5O2
Molecular Weight499.47 g/mol
Exact Mass499.16
IUPAC Name3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,4,4-trifluorocyclohexyl)benzonitrile
SMILESCOc1c(C#N)ccc(C2(F)CCC(F)(F)CC2)c1C(=O)N1Cc2cn(-c3ccc(F)cn3)nc2C1
InChIInChI=1S/C25H21F4N5O2/c1-36-22-15(10-30)2-4-18(24(27)6-8-25(28,29)9-7-24)21(22)23(35)33-12-16-13-34(32-19(16)14-33)20-5-3-17(26)11-31-20/h2-5,11,13H,6-9,12,14H2,1H3
InChIKeyOMFMFHJZLDNRID-UHFFFAOYSA-N
XLogP4.82
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-3-[2-(5-fluoropyridin-2-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118478962
3-[2-(5-fluoropyridin-2-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479244
US11008304, Example 75
CID 147659934
US11008304, Example 73
CID 153053949
6-[2-Amino-5-[1-(oxan-4-yl)pyrazol-4-yl]-3-pyridinyl]-8-methoxy-2-(2,2,2-trifluoroethyl)isoquinolin-1-one
CID 178304761
[2-(2,4-Dimethylpyrazol-3-yl)-6-methoxyphenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90445371
(3S,4R)-1-[2-[(2S)-1-[5-fluoro-2-(trifluoromethoxy)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile
CID 89663574
[5-fluoro-2-(trifluoromethoxy)phenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 89663706
19-Amino-13-fluoro-4,8,17-trimethyl-9-oxo-16-oxa-4,5,8,20-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile
CID 89807940
[2-(2,4-dimethylpyrazol-3-yl)-6-methoxyphenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412002
3,5-difluoro-4-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
CID 118377016
3-fluoro-2-[[2-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-3-oxo-1H-isoindol-4-yl]oxy]benzonitrile
CID 118377163

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,4,4-trifluorocyclohexyl)benzonitrile?
The IUPAC name of 3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,4,4-trifluorocyclohexyl)benzonitrile (CID 118478953) is 3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,4,4-trifluorocyclohexyl)benzonitrile.
What is the SMILES notation for 3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,4,4-trifluorocyclohexyl)benzonitrile?
The canonical SMILES for 3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,4,4-trifluorocyclohexyl)benzonitrile is COc1c(C#N)ccc(C2(F)CCC(F)(F)CC2)c1C(=O)N1Cc2cn(-c3ccc(F)cn3)nc2C1.
What is the InChIKey of 3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,4,4-trifluorocyclohexyl)benzonitrile?
The InChIKey is OMFMFHJZLDNRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O2/c1-36-22-15(10-30)2-4-18(24(27)6-8-25(28,29)9-7-24)21(22)23(35)33-12-16-13-34(32-19(16)14-33)20-5-3-17(26)11-31-20/h2-5,11,13H,6-9,12,14H2,1H3.
What are the key properties of 3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,4,4-trifluorocyclohexyl)benzonitrile?
3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,4,4-trifluorocyclohexyl)benzonitrile has a molecular weight of 499.47 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,4,4-trifluorocyclohexyl)benzonitrile is sourced from PubChem (CID 118478953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).