3-fluoro-2-[4-[3-[(3R)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C27H29FN8O — CID 126642377

IUPAC3-fluoro-2-[4-[3-[(3R)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESCN1CCN([C@@H]2CCCN(c3ccn(-c4cc(-c5c(F)cccc5C#N)nc5c4C(=O)NC5)n3)C2)CC1
InChIInChI=1S/C27H29FN8O/c1-33-10-12-34(13-11-33)19-5-3-8-35(17-19)24-7-9-36(32-24)23-14-21(31-22-16-30-27(37)26(22)23)25-18(15-29)4-2-6-20(25)28/h2,4,6-7,9,14,19H,3,5,8,10-13,16-17H2,1H3,(H,30,37)/t19-/m1/s1
InChIKeyFSUGIKMGEYMTJV-LJQANCHMSA-N
MW500.58 g/mol
LogP2.40
Rot. Bonds4

About 3-fluoro-2-[4-[3-[(3R)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

3-fluoro-2-[4-[3-[(3R)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642377) has the molecular formula C27H29FN8O and a molecular weight of 500.58 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-[(3R)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[4-[3-[(3R)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126642377
Molecular FormulaC27H29FN8O
Molecular Weight500.58 g/mol
Exact Mass500.24
IUPAC Name3-fluoro-2-[4-[3-[(3R)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESCN1CCN([C@@H]2CCCN(c3ccn(-c4cc(-c5c(F)cccc5C#N)nc5c4C(=O)NC5)n3)C2)CC1
InChIInChI=1S/C27H29FN8O/c1-33-10-12-34(13-11-33)19-5-3-8-35(17-19)24-7-9-36(32-24)23-14-21(31-22-16-30-27(37)26(22)23)25-18(15-29)4-2-6-20(25)28/h2,4,6-7,9,14,19H,3,5,8,10-13,16-17H2,1H3,(H,30,37)/t19-/m1/s1
InChIKeyFSUGIKMGEYMTJV-LJQANCHMSA-N
XLogP2.40
TPSA93.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[3-[(3R)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[4-[3-[(3R)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642377) is 3-fluoro-2-[4-[3-[(3R)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[4-[3-[(3R)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[4-[3-[(3R)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is CN1CCN([C@@H]2CCCN(c3ccn(-c4cc(-c5c(F)cccc5C#N)nc5c4C(=O)NC5)n3)C2)CC1.
What is the InChIKey of 3-fluoro-2-[4-[3-[(3R)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is FSUGIKMGEYMTJV-LJQANCHMSA-N. The full InChI is InChI=1S/C27H29FN8O/c1-33-10-12-34(13-11-33)19-5-3-8-35(17-19)24-7-9-36(32-24)23-14-21(31-22-16-30-27(37)26(22)23)25-18(15-29)4-2-6-20(25)28/h2,4,6-7,9,14,19H,3,5,8,10-13,16-17H2,1H3,(H,30,37)/t19-/m1/s1.
What are the key properties of 3-fluoro-2-[4-[3-[(3R)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[4-[3-[(3R)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 500.58 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-[3-[(3R)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).