5-[(1S,3S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine

C17H20F3N5 — CID 16663281

IUPAC5-[(1S,3S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine
SMILESNc1n[nH]c2c1CN([C@H]1CC[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C1)C2
InChIInChI=1S/C17H20F3N5/c18-12-5-14(20)13(19)4-10(12)9-2-1-8(3-15(9)21)25-6-11-16(7-25)23-24-17(11)22/h4-5,8-9,15H,1-3,6-7,21H2,(H3,22,23,24)/t8-,9+,15-/m0/s1
InChIKeyDKDYKNJKMSTNOJ-QQXLSSBLSA-N
MW351.38 g/mol
LogP2.39
Rot. Bonds2

About 5-[(1S,3S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine

5-[(1S,3S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine (PubChem CID 16663281) has the molecular formula C17H20F3N5 and a molecular weight of 351.38 g/mol. Its IUPAC name is 5-[(1S,3S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine.

Molecular Properties

Compound Name5-[(1S,3S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine
PubChem CID16663281
Molecular FormulaC17H20F3N5
Molecular Weight351.38 g/mol
Exact Mass351.17
IUPAC Name5-[(1S,3S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine
SMILESNc1n[nH]c2c1CN([C@H]1CC[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C1)C2
InChIInChI=1S/C17H20F3N5/c18-12-5-14(20)13(19)4-10(12)9-2-1-8(3-15(9)21)25-6-11-16(7-25)23-24-17(11)22/h4-5,8-9,15H,1-3,6-7,21H2,(H3,22,23,24)/t8-,9+,15-/m0/s1
InChIKeyDKDYKNJKMSTNOJ-QQXLSSBLSA-N
XLogP2.39
TPSA83.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,3S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine?
The IUPAC name of 5-[(1S,3S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine (CID 16663281) is 5-[(1S,3S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine.
What is the SMILES notation for 5-[(1S,3S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine?
The canonical SMILES for 5-[(1S,3S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine is Nc1n[nH]c2c1CN([C@H]1CC[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C1)C2.
What is the InChIKey of 5-[(1S,3S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine?
The InChIKey is DKDYKNJKMSTNOJ-QQXLSSBLSA-N. The full InChI is InChI=1S/C17H20F3N5/c18-12-5-14(20)13(19)4-10(12)9-2-1-8(3-15(9)21)25-6-11-16(7-25)23-24-17(11)22/h4-5,8-9,15H,1-3,6-7,21H2,(H3,22,23,24)/t8-,9+,15-/m0/s1.
What are the key properties of 5-[(1S,3S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine?
5-[(1S,3S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine has a molecular weight of 351.38 g/mol, XLogP of 2.39, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,3S,4R)-3-amino-4-(2,4,5-trifluorophenyl)cyclohexyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-amine is sourced from PubChem (CID 16663281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).