(1S,2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

C18H21F3N4 — CID 24861562

IUPAC(1S,2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESCc1[nH]nc2c1CN([C@H]1CC[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C1)C2
InChIInChI=1S/C18H21F3N4/c1-9-13-7-25(8-18(13)24-23-9)10-2-3-11(17(22)4-10)12-5-15(20)16(21)6-14(12)19/h5-6,10-11,17H,2-4,7-8,22H2,1H3,(H,23,24)/t10-,11+,17-/m0/s1
InChIKeyODFVRZXNMGEARX-RVPKQNPDSA-N
MW350.39 g/mol
LogP3.11
Rot. Bonds2

About (1S,2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

(1S,2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (PubChem CID 24861562) has the molecular formula C18H21F3N4 and a molecular weight of 350.39 g/mol. Its IUPAC name is (1S,2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
PubChem CID24861562
Molecular FormulaC18H21F3N4
Molecular Weight350.39 g/mol
Exact Mass350.17
IUPAC Name(1S,2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
SMILESCc1[nH]nc2c1CN([C@H]1CC[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C1)C2
InChIInChI=1S/C18H21F3N4/c1-9-13-7-25(8-18(13)24-23-9)10-2-3-11(17(22)4-10)12-5-15(20)16(21)6-14(12)19/h5-6,10-11,17H,2-4,7-8,22H2,1H3,(H,23,24)/t10-,11+,17-/m0/s1
InChIKeyODFVRZXNMGEARX-RVPKQNPDSA-N
XLogP3.11
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The IUPAC name of (1S,2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine (CID 24861562) is (1S,2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine.
What is the SMILES notation for (1S,2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The canonical SMILES for (1S,2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is Cc1[nH]nc2c1CN([C@H]1CC[C@H](c3cc(F)c(F)cc3F)[C@@H](N)C1)C2.
What is the InChIKey of (1S,2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
The InChIKey is ODFVRZXNMGEARX-RVPKQNPDSA-N. The full InChI is InChI=1S/C18H21F3N4/c1-9-13-7-25(8-18(13)24-23-9)10-2-3-11(17(22)4-10)12-5-15(20)16(21)6-14(12)19/h5-6,10-11,17H,2-4,7-8,22H2,1H3,(H,23,24)/t10-,11+,17-/m0/s1.
What are the key properties of (1S,2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine?
(1S,2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine has a molecular weight of 350.39 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-5-(3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine is sourced from PubChem (CID 24861562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).