3,3,3-trifluoro-1-[3-[1-[5-(oxetan-3-yl)-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one

C24H33F3N6O2 — CID 134224706

IUPAC3,3,3-trifluoro-1-[3-[1-[5-(oxetan-3-yl)-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one
SMILESCC(C)c1n[nH]c2c1CN(C1COC1)CC(CC(C)c1n[nH]c3c1CN(C(=O)CC(F)(F)F)C3)C2
InChIInChI=1S/C24H33F3N6O2/c1-13(2)22-17-8-32(16-11-35-12-16)7-15(5-19(17)28-30-22)4-14(3)23-18-9-33(10-20(18)29-31-23)21(34)6-24(25,26)27/h13-16H,4-12H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyHIQREEFVBSKGJW-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.62
Rot. Bonds6

About 3,3,3-trifluoro-1-[3-[1-[5-(oxetan-3-yl)-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one

3,3,3-trifluoro-1-[3-[1-[5-(oxetan-3-yl)-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one (PubChem CID 134224706) has the molecular formula C24H33F3N6O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[3-[1-[5-(oxetan-3-yl)-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[3-[1-[5-(oxetan-3-yl)-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one
PubChem CID134224706
Molecular FormulaC24H33F3N6O2
Molecular Weight494.56 g/mol
Exact Mass494.26
IUPAC Name3,3,3-trifluoro-1-[3-[1-[5-(oxetan-3-yl)-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one
SMILESCC(C)c1n[nH]c2c1CN(C1COC1)CC(CC(C)c1n[nH]c3c1CN(C(=O)CC(F)(F)F)C3)C2
InChIInChI=1S/C24H33F3N6O2/c1-13(2)22-17-8-32(16-11-35-12-16)7-15(5-19(17)28-30-22)4-14(3)23-18-9-33(10-20(18)29-31-23)21(34)6-24(25,26)27/h13-16H,4-12H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyHIQREEFVBSKGJW-UHFFFAOYSA-N
XLogP3.62
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3,3-trifluoro-1-[3-[1-[5-(oxetan-3-yl)-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[3-[1-[5-(oxetan-3-yl)-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[3-[1-[5-(oxetan-3-yl)-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one (CID 134224706) is 3,3,3-trifluoro-1-[3-[1-[5-(oxetan-3-yl)-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[3-[1-[5-(oxetan-3-yl)-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[3-[1-[5-(oxetan-3-yl)-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one is CC(C)c1n[nH]c2c1CN(C1COC1)CC(CC(C)c1n[nH]c3c1CN(C(=O)CC(F)(F)F)C3)C2.
What is the InChIKey of 3,3,3-trifluoro-1-[3-[1-[5-(oxetan-3-yl)-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one?
The InChIKey is HIQREEFVBSKGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N6O2/c1-13(2)22-17-8-32(16-11-35-12-16)7-15(5-19(17)28-30-22)4-14(3)23-18-9-33(10-20(18)29-31-23)21(34)6-24(25,26)27/h13-16H,4-12H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of 3,3,3-trifluoro-1-[3-[1-[5-(oxetan-3-yl)-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one?
3,3,3-trifluoro-1-[3-[1-[5-(oxetan-3-yl)-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one has a molecular weight of 494.56 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[3-[1-[5-(oxetan-3-yl)-3-propan-2-yl-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepin-7-yl]propan-2-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]propan-1-one is sourced from PubChem (CID 134224706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).