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

C27H30F3N5O3 — CID 140576500

IUPAC3-[[4-[[5-cyclohexyl-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methylamino]benzoyl]amino]propanoic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cn2)c(C2CCCCC2)c1CNc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C27H30F3N5O3/c1-17-22(16-32-21-10-7-19(8-11-21)26(38)31-14-13-24(36)37)25(18-5-3-2-4-6-18)35(34-17)23-12-9-20(15-33-23)27(28,29)30/h7-12,15,18,32H,2-6,13-14,16H2,1H3,(H,31,38)(H,36,37)
InChIKeyTYJFERXPQPBDDM-UHFFFAOYSA-N
MW529.56 g/mol
LogP5.46
Rot. Bonds9

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

3-[[4-[[5-cyclohexyl-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methylamino]benzoyl]amino]propanoic acid (PubChem CID 140576500) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is 3-[[4-[[5-cyclohexyl-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methylamino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[5-cyclohexyl-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methylamino]benzoyl]amino]propanoic acid
PubChem CID140576500
Molecular FormulaC27H30F3N5O3
Molecular Weight529.56 g/mol
Exact Mass529.23
IUPAC Name3-[[4-[[5-cyclohexyl-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methylamino]benzoyl]amino]propanoic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cn2)c(C2CCCCC2)c1CNc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C27H30F3N5O3/c1-17-22(16-32-21-10-7-19(8-11-21)26(38)31-14-13-24(36)37)25(18-5-3-2-4-6-18)35(34-17)23-12-9-20(15-33-23)27(28,29)30/h7-12,15,18,32H,2-6,13-14,16H2,1H3,(H,31,38)(H,36,37)
InChIKeyTYJFERXPQPBDDM-UHFFFAOYSA-N
XLogP5.46
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-cyclohexyl-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methylamino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[5-cyclohexyl-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methylamino]benzoyl]amino]propanoic acid (CID 140576500) is 3-[[4-[[5-cyclohexyl-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methylamino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[5-cyclohexyl-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methylamino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[5-cyclohexyl-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methylamino]benzoyl]amino]propanoic acid is Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C2CCCCC2)c1CNc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[5-cyclohexyl-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methylamino]benzoyl]amino]propanoic acid?
The InChIKey is TYJFERXPQPBDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-17-22(16-32-21-10-7-19(8-11-21)26(38)31-14-13-24(36)37)25(18-5-3-2-4-6-18)35(34-17)23-12-9-20(15-33-23)27(28,29)30/h7-12,15,18,32H,2-6,13-14,16H2,1H3,(H,31,38)(H,36,37).
What are the key properties of 3-[[4-[[5-cyclohexyl-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methylamino]benzoyl]amino]propanoic acid?
3-[[4-[[5-cyclohexyl-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methylamino]benzoyl]amino]propanoic acid has a molecular weight of 529.56 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-cyclohexyl-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 140576500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).