5-cyclohexyl-4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid

C19H29F2N3O3 — CID 122056539

IUPAC5-cyclohexyl-4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)NC(CCC(=O)O)CC1CCCCC1
InChIInChI=1S/C19H29F2N3O3/c1-12-16(13(2)24(23-12)19(20)21)11-17(25)22-15(8-9-18(26)27)10-14-6-4-3-5-7-14/h14-15,19H,3-11H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyYXTWXHMAZCBBCX-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.76
Rot. Bonds9

About 5-cyclohexyl-4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid

5-cyclohexyl-4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid (PubChem CID 122056539) has the molecular formula C19H29F2N3O3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 5-cyclohexyl-4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-cyclohexyl-4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid
PubChem CID122056539
Molecular FormulaC19H29F2N3O3
Molecular Weight385.46 g/mol
Exact Mass385.22
IUPAC Name5-cyclohexyl-4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)NC(CCC(=O)O)CC1CCCCC1
InChIInChI=1S/C19H29F2N3O3/c1-12-16(13(2)24(23-12)19(20)21)11-17(25)22-15(8-9-18(26)27)10-14-6-4-3-5-7-14/h14-15,19H,3-11H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyYXTWXHMAZCBBCX-UHFFFAOYSA-N
XLogP3.76
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid?
The IUPAC name of 5-cyclohexyl-4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid (CID 122056539) is 5-cyclohexyl-4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid.
What is the SMILES notation for 5-cyclohexyl-4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid?
The canonical SMILES for 5-cyclohexyl-4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid is Cc1nn(C(F)F)c(C)c1CC(=O)NC(CCC(=O)O)CC1CCCCC1.
What is the InChIKey of 5-cyclohexyl-4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid?
The InChIKey is YXTWXHMAZCBBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F2N3O3/c1-12-16(13(2)24(23-12)19(20)21)11-17(25)22-15(8-9-18(26)27)10-14-6-4-3-5-7-14/h14-15,19H,3-11H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 5-cyclohexyl-4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid?
5-cyclohexyl-4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid has a molecular weight of 385.46 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-4-[[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 122056539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).