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

C29H32F3N5O3 — CID 151282350

IUPAC3-[[4-[cyclohexyl-[[3-cyclopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(N(Cc2cn(-c3ccc(C(F)(F)F)cn3)nc2C2CC2)C2CCCCC2)cc1
InChIInChI=1S/C29H32F3N5O3/c30-29(31,32)22-10-13-25(34-16-22)37-18-21(27(35-37)19-6-7-19)17-36(23-4-2-1-3-5-23)24-11-8-20(9-12-24)28(40)33-15-14-26(38)39/h8-13,16,18-19,23H,1-7,14-15,17H2,(H,33,40)(H,38,39)
InChIKeyNYRBLZTYGSPKGI-UHFFFAOYSA-N
MW555.60 g/mol
LogP5.71
Rot. Bonds10

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

3-[[4-[cyclohexyl-[[3-cyclopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid (PubChem CID 151282350) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is 3-[[4-[cyclohexyl-[[3-cyclopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[cyclohexyl-[[3-cyclopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid
PubChem CID151282350
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC Name3-[[4-[cyclohexyl-[[3-cyclopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(N(Cc2cn(-c3ccc(C(F)(F)F)cn3)nc2C2CC2)C2CCCCC2)cc1
InChIInChI=1S/C29H32F3N5O3/c30-29(31,32)22-10-13-25(34-16-22)37-18-21(27(35-37)19-6-7-19)17-36(23-4-2-1-3-5-23)24-11-8-20(9-12-24)28(40)33-15-14-26(38)39/h8-13,16,18-19,23H,1-7,14-15,17H2,(H,33,40)(H,38,39)
InChIKeyNYRBLZTYGSPKGI-UHFFFAOYSA-N
XLogP5.71
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 55.71
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-cyclopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[cyclohexyl-[[3-cyclopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid (CID 151282350) is 3-[[4-[cyclohexyl-[[3-cyclopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[cyclohexyl-[[3-cyclopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[cyclohexyl-[[3-cyclopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(N(Cc2cn(-c3ccc(C(F)(F)F)cn3)nc2C2CC2)C2CCCCC2)cc1.
What is the InChIKey of 3-[[4-[cyclohexyl-[[3-cyclopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is NYRBLZTYGSPKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c30-29(31,32)22-10-13-25(34-16-22)37-18-21(27(35-37)19-6-7-19)17-36(23-4-2-1-3-5-23)24-11-8-20(9-12-24)28(40)33-15-14-26(38)39/h8-13,16,18-19,23H,1-7,14-15,17H2,(H,33,40)(H,38,39).
What are the key properties of 3-[[4-[cyclohexyl-[[3-cyclopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[cyclohexyl-[[3-cyclopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 555.60 g/mol, XLogP of 5.71, 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-cyclopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 151282350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).