[2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl]-piperidin-1-ylmethanone

C22H23FN6O — CID 155685431

IUPAC[2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1ccnc(N2Cc3cn(Cc4ccc(F)cc4)nc3C2)n1)N1CCCCC1
InChIInChI=1S/C22H23FN6O/c23-18-6-4-16(5-7-18)12-29-14-17-13-28(15-20(17)26-29)22-24-9-8-19(25-22)21(30)27-10-2-1-3-11-27/h4-9,14H,1-3,10-13,15H2
InChIKeyZITSXIXASHBWSM-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.01
Rot. Bonds4

About [2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl]-piperidin-1-ylmethanone

[2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl]-piperidin-1-ylmethanone (PubChem CID 155685431) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is [2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl]-piperidin-1-ylmethanone
PubChem CID155685431
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name[2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1ccnc(N2Cc3cn(Cc4ccc(F)cc4)nc3C2)n1)N1CCCCC1
InChIInChI=1S/C22H23FN6O/c23-18-6-4-16(5-7-18)12-29-14-17-13-28(15-20(17)26-29)22-24-9-8-19(25-22)21(30)27-10-2-1-3-11-27/h4-9,14H,1-3,10-13,15H2
InChIKeyZITSXIXASHBWSM-UHFFFAOYSA-N
XLogP3.01
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl]-piperidin-1-ylmethanone (CID 155685431) is [2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl]-piperidin-1-ylmethanone is O=C(c1ccnc(N2Cc3cn(Cc4ccc(F)cc4)nc3C2)n1)N1CCCCC1.
What is the InChIKey of [2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is ZITSXIXASHBWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c23-18-6-4-16(5-7-18)12-29-14-17-13-28(15-20(17)26-29)22-24-9-8-19(25-22)21(30)27-10-2-1-3-11-27/h4-9,14H,1-3,10-13,15H2.
What are the key properties of [2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl]-piperidin-1-ylmethanone?
[2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 406.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 155685431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).