6-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile

C28H28FN5O — CID 129285778

IUPAC6-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile
SMILESCC1(Cn2cc(-c3cc(F)c(C#N)nc3-c3ccc4c(c3)C(=O)N(CC3CC3)C4)cn2)CCCC1
InChIInChI=1S/C28H28FN5O/c1-28(8-2-3-9-28)17-34-16-21(13-31-34)22-11-24(29)25(12-30)32-26(22)19-6-7-20-15-33(14-18-4-5-18)27(35)23(20)10-19/h6-7,10-11,13,16,18H,2-5,8-9,14-15,17H2,1H3
InChIKeyDYFOBSFYNYBBHH-UHFFFAOYSA-N
MW469.56 g/mol
LogP5.57
Rot. Bonds6

About 6-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile

6-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile (PubChem CID 129285778) has the molecular formula C28H28FN5O and a molecular weight of 469.56 g/mol. Its IUPAC name is 6-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile
PubChem CID129285778
Molecular FormulaC28H28FN5O
Molecular Weight469.56 g/mol
Exact Mass469.23
IUPAC Name6-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile
SMILESCC1(Cn2cc(-c3cc(F)c(C#N)nc3-c3ccc4c(c3)C(=O)N(CC3CC3)C4)cn2)CCCC1
InChIInChI=1S/C28H28FN5O/c1-28(8-2-3-9-28)17-34-16-21(13-31-34)22-11-24(29)25(12-30)32-26(22)19-6-7-20-15-33(14-18-4-5-18)27(35)23(20)10-19/h6-7,10-11,13,16,18H,2-5,8-9,14-15,17H2,1H3
InChIKeyDYFOBSFYNYBBHH-UHFFFAOYSA-N
XLogP5.57
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-(2-fluoroethyl)-3-oxo-1H-isoindol-5-yl]-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile
CID 129285848
3-[5-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3-oxo-1H-isoindol-2-yl]propanenitrile
CID 129285901
3-fluoro-6-(1-methylbenzimidazol-5-yl)-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile
CID 137374234
2-(2-methoxyethyl)-6-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-3H-isoindol-1-one
CID 129301907
6-[3-(1-benzylpyrazol-4-yl)-6-methyl-2-pyridinyl]-2-(cyclopropylmethyl)-3H-isoindol-1-one
CID 137373920
2-cyclopropyl-6-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 129301868
6-(1,1-dimethyl-3-oxo-2H-isoindol-5-yl)-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile
CID 137371251
6-but-2-ynyl-3-[3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129285856
6-(2-chloro-1-methylbenzimidazol-5-yl)-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile
CID 137374374
6-[6-chloro-3-[1-(cyclopentylmethyl)pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-isoindol-1-one
CID 129282235
6-[5,6-dimethyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]-2-methyl-3H-1,2-benzothiazole 1-oxide
CID 129301806
5-[1-(cyclopentylmethyl)pyrazol-4-yl]-6-(3-oxo-1,2-dihydroisoindol-5-yl)pyridine-2-carbonitrile
CID 129285786

Frequently Asked Questions

What is the IUPAC name of 6-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile (CID 129285778) is 6-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile is CC1(Cn2cc(-c3cc(F)c(C#N)nc3-c3ccc4c(c3)C(=O)N(CC3CC3)C4)cn2)CCCC1.
What is the InChIKey of 6-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile?
The InChIKey is DYFOBSFYNYBBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O/c1-28(8-2-3-9-28)17-34-16-21(13-31-34)22-11-24(29)25(12-30)32-26(22)19-6-7-20-15-33(14-18-4-5-18)27(35)23(20)10-19/h6-7,10-11,13,16,18H,2-5,8-9,14-15,17H2,1H3.
What are the key properties of 6-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile?
6-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile has a molecular weight of 469.56 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-fluoro-5-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 129285778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).