2-[2-[[(1R,5S)-3-(3-bromo-1-methylpyrazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-ylcarbamic acid

C25H25BrFN5O4 — CID 170337379

IUPAC2-[2-[[(1R,5S)-3-(3-bromo-1-methylpyrazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-ylcarbamic acid
SMILESCn1nc(Br)cc1C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)NC(=O)O)cc(-c4ccc(F)cc4)n3)[C@@H]2C1
InChIInChI=1S/C25H25BrFN5O4/c1-25(2,29-24(34)35)14-8-18(13-4-6-15(27)7-5-13)28-21(9-14)36-22-16-11-32(12-17(16)22)23(33)19-10-20(26)30-31(19)3/h4-10,16-17,22,29H,11-12H2,1-3H3,(H,34,35)/t16-,17+,22?
InChIKeyAXHBYQMYVBXOGJ-AQKKSAQBSA-N
MW558.41 g/mol
LogP4.04
Rot. Bonds6

About 2-[2-[[(1R,5S)-3-(3-bromo-1-methylpyrazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-ylcarbamic acid

2-[2-[[(1R,5S)-3-(3-bromo-1-methylpyrazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-ylcarbamic acid (PubChem CID 170337379) has the molecular formula C25H25BrFN5O4 and a molecular weight of 558.41 g/mol. Its IUPAC name is 2-[2-[[(1R,5S)-3-(3-bromo-1-methylpyrazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-ylcarbamic acid.

Molecular Properties

Compound Name2-[2-[[(1R,5S)-3-(3-bromo-1-methylpyrazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-ylcarbamic acid
PubChem CID170337379
Molecular FormulaC25H25BrFN5O4
Molecular Weight558.41 g/mol
Exact Mass557.11
IUPAC Name2-[2-[[(1R,5S)-3-(3-bromo-1-methylpyrazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-ylcarbamic acid
SMILESCn1nc(Br)cc1C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)NC(=O)O)cc(-c4ccc(F)cc4)n3)[C@@H]2C1
InChIInChI=1S/C25H25BrFN5O4/c1-25(2,29-24(34)35)14-8-18(13-4-6-15(27)7-5-13)28-21(9-14)36-22-16-11-32(12-17(16)22)23(33)19-10-20(26)30-31(19)3/h4-10,16-17,22,29H,11-12H2,1-3H3,(H,34,35)/t16-,17+,22?
InChIKeyAXHBYQMYVBXOGJ-AQKKSAQBSA-N
XLogP4.04
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.41
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[(1R,5S)-3-(3-bromo-1-methylpyrazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-ylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R,5S)-3-(3-bromo-1-methylpyrazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-ylcarbamic acid?
The IUPAC name of 2-[2-[[(1R,5S)-3-(3-bromo-1-methylpyrazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-ylcarbamic acid (CID 170337379) is 2-[2-[[(1R,5S)-3-(3-bromo-1-methylpyrazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-ylcarbamic acid.
What is the SMILES notation for 2-[2-[[(1R,5S)-3-(3-bromo-1-methylpyrazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-ylcarbamic acid?
The canonical SMILES for 2-[2-[[(1R,5S)-3-(3-bromo-1-methylpyrazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-ylcarbamic acid is Cn1nc(Br)cc1C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)NC(=O)O)cc(-c4ccc(F)cc4)n3)[C@@H]2C1.
What is the InChIKey of 2-[2-[[(1R,5S)-3-(3-bromo-1-methylpyrazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-ylcarbamic acid?
The InChIKey is AXHBYQMYVBXOGJ-AQKKSAQBSA-N. The full InChI is InChI=1S/C25H25BrFN5O4/c1-25(2,29-24(34)35)14-8-18(13-4-6-15(27)7-5-13)28-21(9-14)36-22-16-11-32(12-17(16)22)23(33)19-10-20(26)30-31(19)3/h4-10,16-17,22,29H,11-12H2,1-3H3,(H,34,35)/t16-,17+,22?.
What are the key properties of 2-[2-[[(1R,5S)-3-(3-bromo-1-methylpyrazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-ylcarbamic acid?
2-[2-[[(1R,5S)-3-(3-bromo-1-methylpyrazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-ylcarbamic acid has a molecular weight of 558.41 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R,5S)-3-(3-bromo-1-methylpyrazole-5-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-ylcarbamic acid is sourced from PubChem (CID 170337379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).