2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[(3E)-3-(pyrimidin-2-ylhydrazinylidene)-2-(trifluoromethyl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid

C29H29F4N7O4 — CID 170337483

IUPAC2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[(3E)-3-(pyrimidin-2-ylhydrazinylidene)-2-(trifluoromethyl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid
SMILESC/C(=N\Nc1ncccn1)C(C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)NC(=O)O)cc(-c4ccc(F)cc4)n3)[C@@H]2C1)C(F)(F)F
InChIInChI=1S/C29H29F4N7O4/c1-15(38-39-26-34-9-4-10-35-26)23(29(31,32)33)25(41)40-13-19-20(14-40)24(19)44-22-12-17(28(2,3)37-27(42)43)11-21(36-22)16-5-7-18(30)8-6-16/h4-12,19-20,23-24,37H,13-14H2,1-3H3,(H,42,43)(H,34,35,39)/b38-15+/t19-,20+,23?,24?
InChIKeySPEAJUVCAOPARW-DWAHXJAISA-N
MW615.59 g/mol
LogP4.68
Rot. Bonds9

About 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[(3E)-3-(pyrimidin-2-ylhydrazinylidene)-2-(trifluoromethyl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid

2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[(3E)-3-(pyrimidin-2-ylhydrazinylidene)-2-(trifluoromethyl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid (PubChem CID 170337483) has the molecular formula C29H29F4N7O4 and a molecular weight of 615.59 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[(3E)-3-(pyrimidin-2-ylhydrazinylidene)-2-(trifluoromethyl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[(3E)-3-(pyrimidin-2-ylhydrazinylidene)-2-(trifluoromethyl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid
PubChem CID170337483
Molecular FormulaC29H29F4N7O4
Molecular Weight615.59 g/mol
Exact Mass615.22
IUPAC Name2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[(3E)-3-(pyrimidin-2-ylhydrazinylidene)-2-(trifluoromethyl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid
SMILESC/C(=N\Nc1ncccn1)C(C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)NC(=O)O)cc(-c4ccc(F)cc4)n3)[C@@H]2C1)C(F)(F)F
InChIInChI=1S/C29H29F4N7O4/c1-15(38-39-26-34-9-4-10-35-26)23(29(31,32)33)25(41)40-13-19-20(14-40)24(19)44-22-12-17(28(2,3)37-27(42)43)11-21(36-22)16-5-7-18(30)8-6-16/h4-12,19-20,23-24,37H,13-14H2,1-3H3,(H,42,43)(H,34,35,39)/b38-15+/t19-,20+,23?,24?
InChIKeySPEAJUVCAOPARW-DWAHXJAISA-N
XLogP4.68
TPSA141.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.59
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[(3E)-3-(pyrimidin-2-ylhydrazinylidene)-2-(trifluoromethyl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[(3E)-3-(pyrimidin-2-ylhydrazinylidene)-2-(trifluoromethyl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[(3E)-3-(pyrimidin-2-ylhydrazinylidene)-2-(trifluoromethyl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid (CID 170337483) is 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[(3E)-3-(pyrimidin-2-ylhydrazinylidene)-2-(trifluoromethyl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[(3E)-3-(pyrimidin-2-ylhydrazinylidene)-2-(trifluoromethyl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[(3E)-3-(pyrimidin-2-ylhydrazinylidene)-2-(trifluoromethyl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid is C/C(=N\Nc1ncccn1)C(C(=O)N1C[C@@H]2C(Oc3cc(C(C)(C)NC(=O)O)cc(-c4ccc(F)cc4)n3)[C@@H]2C1)C(F)(F)F.
What is the InChIKey of 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[(3E)-3-(pyrimidin-2-ylhydrazinylidene)-2-(trifluoromethyl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid?
The InChIKey is SPEAJUVCAOPARW-DWAHXJAISA-N. The full InChI is InChI=1S/C29H29F4N7O4/c1-15(38-39-26-34-9-4-10-35-26)23(29(31,32)33)25(41)40-13-19-20(14-40)24(19)44-22-12-17(28(2,3)37-27(42)43)11-21(36-22)16-5-7-18(30)8-6-16/h4-12,19-20,23-24,37H,13-14H2,1-3H3,(H,42,43)(H,34,35,39)/b38-15+/t19-,20+,23?,24?.
What are the key properties of 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[(3E)-3-(pyrimidin-2-ylhydrazinylidene)-2-(trifluoromethyl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid?
2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[(3E)-3-(pyrimidin-2-ylhydrazinylidene)-2-(trifluoromethyl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid has a molecular weight of 615.59 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-6-[[(1S,5R)-3-[(3E)-3-(pyrimidin-2-ylhydrazinylidene)-2-(trifluoromethyl)butanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]propan-2-ylcarbamic acid is sourced from PubChem (CID 170337483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).