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

C18H20F3N5O2 — CID 68717493

IUPAC[(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamic acid
SMILESNc1n[nH]c2c1CN([C@H]1CC[C@H](c3cc(F)c(F)cc3F)[C@@H](NC(=O)O)C1)C2
InChIInChI=1S/C18H20F3N5O2/c19-12-5-14(21)13(20)4-10(12)9-2-1-8(3-15(9)23-18(27)28)26-6-11-16(7-26)24-25-17(11)22/h4-5,8-9,15,23H,1-3,6-7H2,(H,27,28)(H3,22,24,25)/t8-,9+,15-/m0/s1
InChIKeyTZXORALYTGANFD-QQXLSSBLSA-N
MW395.39 g/mol
LogP2.70
Rot. Bonds3

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

[(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamic acid (PubChem CID 68717493) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is [(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamic acid
PubChem CID68717493
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name[(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamic acid
SMILESNc1n[nH]c2c1CN([C@H]1CC[C@H](c3cc(F)c(F)cc3F)[C@@H](NC(=O)O)C1)C2
InChIInChI=1S/C18H20F3N5O2/c19-12-5-14(21)13(20)4-10(12)9-2-1-8(3-15(9)23-18(27)28)26-6-11-16(7-26)24-25-17(11)22/h4-5,8-9,15,23H,1-3,6-7H2,(H,27,28)(H3,22,24,25)/t8-,9+,15-/m0/s1
InChIKeyTZXORALYTGANFD-QQXLSSBLSA-N
XLogP2.70
TPSA107.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.70
H-Bond Donors ≤ 54
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 [(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamic acid?
The IUPAC name of [(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamic acid (CID 68717493) is [(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamic acid?
The canonical SMILES for [(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamic acid is Nc1n[nH]c2c1CN([C@H]1CC[C@H](c3cc(F)c(F)cc3F)[C@@H](NC(=O)O)C1)C2.
What is the InChIKey of [(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamic acid?
The InChIKey is TZXORALYTGANFD-QQXLSSBLSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c19-12-5-14(21)13(20)4-10(12)9-2-1-8(3-15(9)23-18(27)28)26-6-11-16(7-26)24-25-17(11)22/h4-5,8-9,15,23H,1-3,6-7H2,(H,27,28)(H3,22,24,25)/t8-,9+,15-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamic acid?
[(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamic acid has a molecular weight of 395.39 g/mol, XLogP of 2.70, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-(3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexyl]carbamic acid is sourced from PubChem (CID 68717493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).