[5-(cyclopropylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C22H23F5N4O — CID 118483337

IUPAC[5-(cyclopropylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1n[nH]c2c1CN(CC1CC1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C22H23F5N4O/c23-16-4-3-14(18(19(16)24)22(25,26)27)13-5-7-31(8-6-13)21(32)20-15-10-30(9-12-1-2-12)11-17(15)28-29-20/h3-4,12-13H,1-2,5-11H2,(H,28,29)
InChIKeyASNPHZPNQFLZDK-UHFFFAOYSA-N
MW454.44 g/mol
LogP4.45
Rot. Bonds4

About [5-(cyclopropylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

[5-(cyclopropylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 118483337) has the molecular formula C22H23F5N4O and a molecular weight of 454.44 g/mol. Its IUPAC name is [5-(cyclopropylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(cyclopropylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID118483337
Molecular FormulaC22H23F5N4O
Molecular Weight454.44 g/mol
Exact Mass454.18
IUPAC Name[5-(cyclopropylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(c1n[nH]c2c1CN(CC1CC1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C22H23F5N4O/c23-16-4-3-14(18(19(16)24)22(25,26)27)13-5-7-31(8-6-13)21(32)20-15-10-30(9-12-1-2-12)11-17(15)28-29-20/h3-4,12-13H,1-2,5-11H2,(H,28,29)
InChIKeyASNPHZPNQFLZDK-UHFFFAOYSA-N
XLogP4.45
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [5-(cyclopropylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(cyclopropylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of [5-(cyclopropylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 118483337) is [5-(cyclopropylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-(cyclopropylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-(cyclopropylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is O=C(c1n[nH]c2c1CN(CC1CC1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1.
What is the InChIKey of [5-(cyclopropylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is ASNPHZPNQFLZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N4O/c23-16-4-3-14(18(19(16)24)22(25,26)27)13-5-7-31(8-6-13)21(32)20-15-10-30(9-12-1-2-12)11-17(15)28-29-20/h3-4,12-13H,1-2,5-11H2,(H,28,29).
What are the key properties of [5-(cyclopropylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
[5-(cyclopropylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 454.44 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclopropylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 118483337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).