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

C29H34F3N5O4 — CID 66777981

IUPAC3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCOCc1nn(-c2cc(C(F)(F)F)ccn2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C29H34F3N5O4/c1-36(15-13-26(38)39)28(40)20-8-10-22(11-9-20)34-27(19-6-4-3-5-7-19)23-17-37(35-24(23)18-41-2)25-16-21(12-14-33-25)29(30,31)32/h8-12,14,16-17,19,27,34H,3-7,13,15,18H2,1-2H3,(H,38,39)
InChIKeyWRBUQPYZROXGCR-UHFFFAOYSA-N
MW573.62 g/mol
LogP5.71
Rot. Bonds11

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

3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 66777981) has the molecular formula C29H34F3N5O4 and a molecular weight of 573.62 g/mol. Its IUPAC name is 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
PubChem CID66777981
Molecular FormulaC29H34F3N5O4
Molecular Weight573.62 g/mol
Exact Mass573.26
IUPAC Name3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCOCc1nn(-c2cc(C(F)(F)F)ccn2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1
InChIInChI=1S/C29H34F3N5O4/c1-36(15-13-26(38)39)28(40)20-8-10-22(11-9-20)34-27(19-6-4-3-5-7-19)23-17-37(35-24(23)18-41-2)25-16-21(12-14-33-25)29(30,31)32/h8-12,14,16-17,19,27,34H,3-7,13,15,18H2,1-2H3,(H,38,39)
InChIKeyWRBUQPYZROXGCR-UHFFFAOYSA-N
XLogP5.71
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid (CID 66777981) is 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is COCc1nn(-c2cc(C(F)(F)F)ccn2)cc1C(Nc1ccc(C(=O)N(C)CCC(=O)O)cc1)C1CCCCC1.
What is the InChIKey of 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
The InChIKey is WRBUQPYZROXGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O4/c1-36(15-13-26(38)39)28(40)20-8-10-22(11-9-20)34-27(19-6-4-3-5-7-19)23-17-37(35-24(23)18-41-2)25-16-21(12-14-33-25)29(30,31)32/h8-12,14,16-17,19,27,34H,3-7,13,15,18H2,1-2H3,(H,38,39).
What are the key properties of 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 573.62 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[cyclohexyl-[3-(methoxymethyl)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 66777981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).