3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid

C34H36F3N5O3 — CID 66777515

IUPAC3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(NC(c2cn(-c3ccc(C(F)(F)F)cn3)nc2CCc2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C34H36F3N5O3/c35-34(36,37)26-14-18-30(39-21-26)42-22-28(29(41-42)17-11-23-7-3-1-4-8-23)32(24-9-5-2-6-10-24)40-27-15-12-25(13-16-27)33(45)38-20-19-31(43)44/h1,3-4,7-8,12-16,18,21-22,24,32,40H,2,5-6,9-11,17,19-20H2,(H,38,45)(H,43,44)
InChIKeyUZAUPFANGABZFC-UHFFFAOYSA-N
MW619.69 g/mol
LogP7.01
Rot. Bonds12

About 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid (PubChem CID 66777515) has the molecular formula C34H36F3N5O3 and a molecular weight of 619.69 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid
PubChem CID66777515
Molecular FormulaC34H36F3N5O3
Molecular Weight619.69 g/mol
Exact Mass619.28
IUPAC Name3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(NC(c2cn(-c3ccc(C(F)(F)F)cn3)nc2CCc2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C34H36F3N5O3/c35-34(36,37)26-14-18-30(39-21-26)42-22-28(29(41-42)17-11-23-7-3-1-4-8-23)32(24-9-5-2-6-10-24)40-27-15-12-25(13-16-27)33(45)38-20-19-31(43)44/h1,3-4,7-8,12-16,18,21-22,24,32,40H,2,5-6,9-11,17,19-20H2,(H,38,45)(H,43,44)
InChIKeyUZAUPFANGABZFC-UHFFFAOYSA-N
XLogP7.01
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.69
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid (CID 66777515) is 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(NC(c2cn(-c3ccc(C(F)(F)F)cn3)nc2CCc2ccccc2)C2CCCCC2)cc1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is UZAUPFANGABZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N5O3/c35-34(36,37)26-14-18-30(39-21-26)42-22-28(29(41-42)17-11-23-7-3-1-4-8-23)32(24-9-5-2-6-10-24)40-27-15-12-25(13-16-27)33(45)38-20-19-31(43)44/h1,3-4,7-8,12-16,18,21-22,24,32,40H,2,5-6,9-11,17,19-20H2,(H,38,45)(H,43,44).
What are the key properties of 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 619.69 g/mol, XLogP of 7.01, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 66777515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).