4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-8-(1,1,2,2-tetrafluoroethyl)pyrazolo[3,4-c]quinoline

C20H21F4N5 — CID 143957573

IUPAC4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-8-(1,1,2,2-tetrafluoroethyl)pyrazolo[3,4-c]quinoline
SMILESCn1cc2c(n1)c(N1CCN3CCCC3C1)nc1ccc(C(F)(F)C(F)F)cc12
InChIInChI=1S/C20H21F4N5/c1-27-11-15-14-9-12(20(23,24)19(21)22)4-5-16(14)25-18(17(15)26-27)29-8-7-28-6-2-3-13(28)10-29/h4-5,9,11,13,19H,2-3,6-8,10H2,1H3
InChIKeyULVWPWRUNQZULR-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.76
Rot. Bonds3

About 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-8-(1,1,2,2-tetrafluoroethyl)pyrazolo[3,4-c]quinoline

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-8-(1,1,2,2-tetrafluoroethyl)pyrazolo[3,4-c]quinoline (PubChem CID 143957573) has the molecular formula C20H21F4N5 and a molecular weight of 407.42 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-8-(1,1,2,2-tetrafluoroethyl)pyrazolo[3,4-c]quinoline.

Molecular Properties

Compound Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-8-(1,1,2,2-tetrafluoroethyl)pyrazolo[3,4-c]quinoline
PubChem CID143957573
Molecular FormulaC20H21F4N5
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-8-(1,1,2,2-tetrafluoroethyl)pyrazolo[3,4-c]quinoline
SMILESCn1cc2c(n1)c(N1CCN3CCCC3C1)nc1ccc(C(F)(F)C(F)F)cc12
InChIInChI=1S/C20H21F4N5/c1-27-11-15-14-9-12(20(23,24)19(21)22)4-5-16(14)25-18(17(15)26-27)29-8-7-28-6-2-3-13(28)10-29/h4-5,9,11,13,19H,2-3,6-8,10H2,1H3
InChIKeyULVWPWRUNQZULR-UHFFFAOYSA-N
XLogP3.76
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-8-(1,1,2,2-tetrafluoroethyl)pyrazolo[3,4-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-8-(1,1,2,2-tetrafluoroethyl)pyrazolo[3,4-c]quinoline?
The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-8-(1,1,2,2-tetrafluoroethyl)pyrazolo[3,4-c]quinoline (CID 143957573) is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-8-(1,1,2,2-tetrafluoroethyl)pyrazolo[3,4-c]quinoline.
What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-8-(1,1,2,2-tetrafluoroethyl)pyrazolo[3,4-c]quinoline?
The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-8-(1,1,2,2-tetrafluoroethyl)pyrazolo[3,4-c]quinoline is Cn1cc2c(n1)c(N1CCN3CCCC3C1)nc1ccc(C(F)(F)C(F)F)cc12.
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-8-(1,1,2,2-tetrafluoroethyl)pyrazolo[3,4-c]quinoline?
The InChIKey is ULVWPWRUNQZULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N5/c1-27-11-15-14-9-12(20(23,24)19(21)22)4-5-16(14)25-18(17(15)26-27)29-8-7-28-6-2-3-13(28)10-29/h4-5,9,11,13,19H,2-3,6-8,10H2,1H3.
What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-8-(1,1,2,2-tetrafluoroethyl)pyrazolo[3,4-c]quinoline?
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-8-(1,1,2,2-tetrafluoroethyl)pyrazolo[3,4-c]quinoline has a molecular weight of 407.42 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-8-(1,1,2,2-tetrafluoroethyl)pyrazolo[3,4-c]quinoline is sourced from PubChem (CID 143957573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).