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

C23H24F5N5O2 — CID 118483496

IUPAC[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(pyrrolidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
SMILESO=C(c1n[nH]c2c1CN(C(=O)N1CCCC1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C23H24F5N5O2/c24-16-4-3-14(18(19(16)25)23(26,27)28)13-5-9-31(10-6-13)21(34)20-15-11-33(12-17(15)29-30-20)22(35)32-7-1-2-8-32/h3-4,13H,1-2,5-12H2,(H,29,30)
InChIKeyBUTDCAJURAHJIA-UHFFFAOYSA-N
MW497.47 g/mol
LogP4.26
Rot. Bonds2

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

[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(pyrrolidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone (PubChem CID 118483496) has the molecular formula C23H24F5N5O2 and a molecular weight of 497.47 g/mol. Its IUPAC name is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(pyrrolidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(pyrrolidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
PubChem CID118483496
Molecular FormulaC23H24F5N5O2
Molecular Weight497.47 g/mol
Exact Mass497.19
IUPAC Name[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(pyrrolidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone
SMILESO=C(c1n[nH]c2c1CN(C(=O)N1CCCC1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1
InChIInChI=1S/C23H24F5N5O2/c24-16-4-3-14(18(19(16)25)23(26,27)28)13-5-9-31(10-6-13)21(34)20-15-11-33(12-17(15)29-30-20)22(35)32-7-1-2-8-32/h3-4,13H,1-2,5-12H2,(H,29,30)
InChIKeyBUTDCAJURAHJIA-UHFFFAOYSA-N
XLogP4.26
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(pyrrolidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone?
The IUPAC name of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(pyrrolidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone (CID 118483496) is [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(pyrrolidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone.
What is the SMILES notation for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(pyrrolidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone?
The canonical SMILES for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(pyrrolidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone is O=C(c1n[nH]c2c1CN(C(=O)N1CCCC1)C2)N1CCC(c2ccc(F)c(F)c2C(F)(F)F)CC1.
What is the InChIKey of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(pyrrolidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone?
The InChIKey is BUTDCAJURAHJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5N5O2/c24-16-4-3-14(18(19(16)25)23(26,27)28)13-5-9-31(10-6-13)21(34)20-15-11-33(12-17(15)29-30-20)22(35)32-7-1-2-8-32/h3-4,13H,1-2,5-12H2,(H,29,30).
What are the key properties of [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(pyrrolidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone?
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(pyrrolidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 497.47 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-(pyrrolidine-1-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 118483496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).