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

C30H36F3N5O3 — CID 66777120

IUPAC3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCC(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C30H36F3N5O3/c1-19(2)27-24(18-38(36-27)25-14-11-22(17-34-25)30(31,32)33)28(20-7-5-4-6-8-20)35-23-12-9-21(10-13-23)29(41)37(3)16-15-26(39)40/h9-14,17-20,28,35H,4-8,15-16H2,1-3H3,(H,39,40)
InChIKeyWCSLXTRUQUJMPT-UHFFFAOYSA-N
MW571.64 g/mol
LogP6.69
Rot. Bonds10

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

3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 66777120) has the molecular formula C30H36F3N5O3 and a molecular weight of 571.64 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
PubChem CID66777120
Molecular FormulaC30H36F3N5O3
Molecular Weight571.64 g/mol
Exact Mass571.28
IUPAC Name3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCC(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C30H36F3N5O3/c1-19(2)27-24(18-38(36-27)25-14-11-22(17-34-25)30(31,32)33)28(20-7-5-4-6-8-20)35-23-12-9-21(10-13-23)29(41)37(3)16-15-26(39)40/h9-14,17-20,28,35H,4-8,15-16H2,1-3H3,(H,39,40)
InChIKeyWCSLXTRUQUJMPT-UHFFFAOYSA-N
XLogP6.69
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (CID 66777120) is 3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is CC(C)c1nn(-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-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The InChIKey is WCSLXTRUQUJMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N5O3/c1-19(2)27-24(18-38(36-27)25-14-11-22(17-34-25)30(31,32)33)28(20-7-5-4-6-8-20)35-23-12-9-21(10-13-23)29(41)37(3)16-15-26(39)40/h9-14,17-20,28,35H,4-8,15-16H2,1-3H3,(H,39,40).
What are the key properties of 3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[cyclohexyl-[3-propan-2-yl-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 6.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[3-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 66777120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).