1-(3-aminopropyl)-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine;6-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazolo[3,4-b]pyrazin-3-amine

C33H29F10N9O2 — CID 122574523

IUPAC1-(3-aminopropyl)-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine;6-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazolo[3,4-b]pyrazin-3-amine
SMILESCn1nc(N)c2ncc(-c3c(F)cccc3OCC(F)(F)F)nc21.NCCCn1nc(N)c2ccc(-c3cccc(F)c3OCC(F)(F)C(F)(F)F)cc21
InChIInChI=1S/C19H18F6N4O.C14H11F4N5O/c20-14-4-1-3-12(16(14)30-10-18(21,22)19(23,24)25)11-5-6-13-15(9-11)29(8-2-7-26)28-17(13)27;1-23-13-11(12(19)22-23)20-5-8(21-13)10-7(15)3-2-4-9(10)24-6-14(16,17)18/h1,3-6,9H,2,7-8,10,26H2,(H2,27,28);2-5H,6H2,1H3,(H2,19,22)
InChIKeyCQRVNVWZTCKSFF-UHFFFAOYSA-N
MW773.64 g/mol
LogP7.04
Rot. Bonds10

About 1-(3-aminopropyl)-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine;6-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazolo[3,4-b]pyrazin-3-amine

1-(3-aminopropyl)-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine;6-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazolo[3,4-b]pyrazin-3-amine (PubChem CID 122574523) has the molecular formula C33H29F10N9O2 and a molecular weight of 773.64 g/mol. Its IUPAC name is 1-(3-aminopropyl)-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine;6-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazolo[3,4-b]pyrazin-3-amine.

Molecular Properties

Compound Name1-(3-aminopropyl)-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine;6-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazolo[3,4-b]pyrazin-3-amine
PubChem CID122574523
Molecular FormulaC33H29F10N9O2
Molecular Weight773.64 g/mol
Exact Mass773.23
IUPAC Name1-(3-aminopropyl)-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine;6-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazolo[3,4-b]pyrazin-3-amine
SMILESCn1nc(N)c2ncc(-c3c(F)cccc3OCC(F)(F)F)nc21.NCCCn1nc(N)c2ccc(-c3cccc(F)c3OCC(F)(F)C(F)(F)F)cc21
InChIInChI=1S/C19H18F6N4O.C14H11F4N5O/c20-14-4-1-3-12(16(14)30-10-18(21,22)19(23,24)25)11-5-6-13-15(9-11)29(8-2-7-26)28-17(13)27;1-23-13-11(12(19)22-23)20-5-8(21-13)10-7(15)3-2-4-9(10)24-6-14(16,17)18/h1,3-6,9H,2,7-8,10,26H2,(H2,27,28);2-5H,6H2,1H3,(H2,19,22)
InChIKeyCQRVNVWZTCKSFF-UHFFFAOYSA-N
XLogP7.04
TPSA157.94 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.64
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-(3-aminopropyl)-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine;6-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazolo[3,4-b]pyrazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine;6-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazolo[3,4-b]pyrazin-3-amine?
The IUPAC name of 1-(3-aminopropyl)-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine;6-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazolo[3,4-b]pyrazin-3-amine (CID 122574523) is 1-(3-aminopropyl)-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine;6-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazolo[3,4-b]pyrazin-3-amine.
What is the SMILES notation for 1-(3-aminopropyl)-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine;6-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazolo[3,4-b]pyrazin-3-amine?
The canonical SMILES for 1-(3-aminopropyl)-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine;6-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazolo[3,4-b]pyrazin-3-amine is Cn1nc(N)c2ncc(-c3c(F)cccc3OCC(F)(F)F)nc21.NCCCn1nc(N)c2ccc(-c3cccc(F)c3OCC(F)(F)C(F)(F)F)cc21.
What is the InChIKey of 1-(3-aminopropyl)-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine;6-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazolo[3,4-b]pyrazin-3-amine?
The InChIKey is CQRVNVWZTCKSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N4O.C14H11F4N5O/c20-14-4-1-3-12(16(14)30-10-18(21,22)19(23,24)25)11-5-6-13-15(9-11)29(8-2-7-26)28-17(13)27;1-23-13-11(12(19)22-23)20-5-8(21-13)10-7(15)3-2-4-9(10)24-6-14(16,17)18/h1,3-6,9H,2,7-8,10,26H2,(H2,27,28);2-5H,6H2,1H3,(H2,19,22).
What are the key properties of 1-(3-aminopropyl)-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine;6-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazolo[3,4-b]pyrazin-3-amine?
1-(3-aminopropyl)-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine;6-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazolo[3,4-b]pyrazin-3-amine has a molecular weight of 773.64 g/mol, XLogP of 7.04, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-6-[3-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]indazol-3-amine;6-[2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-1-methylpyrazolo[3,4-b]pyrazin-3-amine is sourced from PubChem (CID 122574523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).