[(2R)-1,1,1-trifluorobutan-2-yl] (1R,5S)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C19H21F3N4O3 — CID 155108138

IUPAC[(2R)-1,1,1-trifluorobutan-2-yl] (1R,5S)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC[C@@H](OC(=O)N1C[C@@H]2C(c3ccn(-c4ccc(OC)nc4)n3)[C@@H]2C1)C(F)(F)F
InChIInChI=1S/C19H21F3N4O3/c1-3-15(19(20,21)22)29-18(27)25-9-12-13(10-25)17(12)14-6-7-26(24-14)11-4-5-16(28-2)23-8-11/h4-8,12-13,15,17H,3,9-10H2,1-2H3/t12-,13+,15-,17?/m1/s1
InChIKeyCRRBPTLQNTVOFQ-AXLMJIKWSA-N
MW410.40 g/mol
LogP3.40
Rot. Bonds5

About [(2R)-1,1,1-trifluorobutan-2-yl] (1R,5S)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

[(2R)-1,1,1-trifluorobutan-2-yl] (1R,5S)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 155108138) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluorobutan-2-yl] (1R,5S)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluorobutan-2-yl] (1R,5S)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID155108138
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Name[(2R)-1,1,1-trifluorobutan-2-yl] (1R,5S)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC[C@@H](OC(=O)N1C[C@@H]2C(c3ccn(-c4ccc(OC)nc4)n3)[C@@H]2C1)C(F)(F)F
InChIInChI=1S/C19H21F3N4O3/c1-3-15(19(20,21)22)29-18(27)25-9-12-13(10-25)17(12)14-6-7-26(24-14)11-4-5-16(28-2)23-8-11/h4-8,12-13,15,17H,3,9-10H2,1-2H3/t12-,13+,15-,17?/m1/s1
InChIKeyCRRBPTLQNTVOFQ-AXLMJIKWSA-N
XLogP3.40
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-1,1,1-trifluorobutan-2-yl] (1R,5S)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluorobutan-2-yl] (1R,5S)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluorobutan-2-yl] (1R,5S)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 155108138) is [(2R)-1,1,1-trifluorobutan-2-yl] (1R,5S)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluorobutan-2-yl] (1R,5S)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluorobutan-2-yl] (1R,5S)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC[C@@H](OC(=O)N1C[C@@H]2C(c3ccn(-c4ccc(OC)nc4)n3)[C@@H]2C1)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluorobutan-2-yl] (1R,5S)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is CRRBPTLQNTVOFQ-AXLMJIKWSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-3-15(19(20,21)22)29-18(27)25-9-12-13(10-25)17(12)14-6-7-26(24-14)11-4-5-16(28-2)23-8-11/h4-8,12-13,15,17H,3,9-10H2,1-2H3/t12-,13+,15-,17?/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluorobutan-2-yl] (1R,5S)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
[(2R)-1,1,1-trifluorobutan-2-yl] (1R,5S)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 410.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluorobutan-2-yl] (1R,5S)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 155108138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).