4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyrazin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

C29H30F4N4O4 — CID 25187838

IUPAC4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyrazin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(Cc4cnccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C29H30F4N4O4/c1-16(2)37(27(38)19-6-4-17(3)5-7-19)24-13-23(30)25(12-21(24)28(39)40)41-26-22(29(31,32)33)11-18(14-36-26)10-20-15-34-8-9-35-20/h8-9,11-17,19H,4-7,10H2,1-3H3,(H,39,40)
InChIKeyMWFQIFYDRUGTMO-UHFFFAOYSA-N
MW574.58 g/mol
LogP6.68
Rot. Bonds8

About 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyrazin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid

4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyrazin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 25187838) has the molecular formula C29H30F4N4O4 and a molecular weight of 574.58 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyrazin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyrazin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
PubChem CID25187838
Molecular FormulaC29H30F4N4O4
Molecular Weight574.58 g/mol
Exact Mass574.22
IUPAC Name4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyrazin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
SMILESCC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(Cc4cnccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C29H30F4N4O4/c1-16(2)37(27(38)19-6-4-17(3)5-7-19)24-13-23(30)25(12-21(24)28(39)40)41-26-22(29(31,32)33)11-18(14-36-26)10-20-15-34-8-9-35-20/h8-9,11-17,19H,4-7,10H2,1-3H3,(H,39,40)
InChIKeyMWFQIFYDRUGTMO-UHFFFAOYSA-N
XLogP6.68
TPSA105.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyrazin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyrazin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 25187838) is 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyrazin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyrazin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyrazin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is CC1CCC(C(=O)N(c2cc(F)c(Oc3ncc(Cc4cnccn4)cc3C(F)(F)F)cc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyrazin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is MWFQIFYDRUGTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N4O4/c1-16(2)37(27(38)19-6-4-17(3)5-7-19)24-13-23(30)25(12-21(24)28(39)40)41-26-22(29(31,32)33)11-18(14-36-26)10-20-15-34-8-9-35-20/h8-9,11-17,19H,4-7,10H2,1-3H3,(H,39,40).
What are the key properties of 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyrazin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyrazin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 574.58 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-(pyrazin-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 25187838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).