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

C30H36F3N5O3 — CID 66777242

IUPAC3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCCCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C30H36F3N5O3/c1-3-7-25-24(19-38(36-25)26-15-12-22(18-34-26)30(31,32)33)28(20-8-5-4-6-9-20)35-23-13-10-21(11-14-23)29(41)37(2)17-16-27(39)40/h10-15,18-20,28,35H,3-9,16-17H2,1-2H3,(H,39,40)
InChIKeyVCHNYXOZOGEUTI-UHFFFAOYSA-N
MW571.64 g/mol
LogP6.52
Rot. Bonds11

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

3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 66777242) has the molecular formula C30H36F3N5O3 and a molecular weight of 571.64 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
PubChem CID66777242
Molecular FormulaC30H36F3N5O3
Molecular Weight571.64 g/mol
Exact Mass571.28
IUPAC Name3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCCCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C30H36F3N5O3/c1-3-7-25-24(19-38(36-25)26-15-12-22(18-34-26)30(31,32)33)28(20-8-5-4-6-9-20)35-23-13-10-21(11-14-23)29(41)37(2)17-16-27(39)40/h10-15,18-20,28,35H,3-9,16-17H2,1-2H3,(H,39,40)
InChIKeyVCHNYXOZOGEUTI-UHFFFAOYSA-N
XLogP6.52
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (CID 66777242) is 3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is CCCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The InChIKey is VCHNYXOZOGEUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N5O3/c1-3-7-25-24(19-38(36-25)26-15-12-22(18-34-26)30(31,32)33)28(20-8-5-4-6-9-20)35-23-13-10-21(11-14-23)29(41)37(2)17-16-27(39)40/h10-15,18-20,28,35H,3-9,16-17H2,1-2H3,(H,39,40).
What are the key properties of 3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 571.64 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[3-propyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 66777242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).