methyl (2R)-2-amino-3-[[3-[4-(difluoromethyl)-2-propylpyrazolidin-3-yl]-5-fluorobenzoyl]amino]propanoate

C18H25F3N4O3 — CID 164526937

IUPACmethyl (2R)-2-amino-3-[[3-[4-(difluoromethyl)-2-propylpyrazolidin-3-yl]-5-fluorobenzoyl]amino]propanoate
SMILESCCCN1NCC(C(F)F)C1c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)OC)c1
InChIInChI=1S/C18H25F3N4O3/c1-3-4-25-15(13(8-24-25)16(20)21)10-5-11(7-12(19)6-10)17(26)23-9-14(22)18(27)28-2/h5-7,13-16,24H,3-4,8-9,22H2,1-2H3,(H,23,26)/t13?,14-,15?/m1/s1
InChIKeyKDRLBNFUOVCBFW-SHARSMKWSA-N
MW402.42 g/mol
LogP1.21
Rot. Bonds8

About methyl (2R)-2-amino-3-[[3-[4-(difluoromethyl)-2-propylpyrazolidin-3-yl]-5-fluorobenzoyl]amino]propanoate

methyl (2R)-2-amino-3-[[3-[4-(difluoromethyl)-2-propylpyrazolidin-3-yl]-5-fluorobenzoyl]amino]propanoate (PubChem CID 164526937) has the molecular formula C18H25F3N4O3 and a molecular weight of 402.42 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-[[3-[4-(difluoromethyl)-2-propylpyrazolidin-3-yl]-5-fluorobenzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-[[3-[4-(difluoromethyl)-2-propylpyrazolidin-3-yl]-5-fluorobenzoyl]amino]propanoate
PubChem CID164526937
Molecular FormulaC18H25F3N4O3
Molecular Weight402.42 g/mol
Exact Mass402.19
IUPAC Namemethyl (2R)-2-amino-3-[[3-[4-(difluoromethyl)-2-propylpyrazolidin-3-yl]-5-fluorobenzoyl]amino]propanoate
SMILESCCCN1NCC(C(F)F)C1c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)OC)c1
InChIInChI=1S/C18H25F3N4O3/c1-3-4-25-15(13(8-24-25)16(20)21)10-5-11(7-12(19)6-10)17(26)23-9-14(22)18(27)28-2/h5-7,13-16,24H,3-4,8-9,22H2,1-2H3,(H,23,26)/t13?,14-,15?/m1/s1
InChIKeyKDRLBNFUOVCBFW-SHARSMKWSA-N
XLogP1.21
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-amino-3-[[3-[4-(difluoromethyl)-2-propylpyrazolidin-3-yl]-5-fluorobenzoyl]amino]propanoate with MolForge

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Related Compounds

(2R)-2-amino-3-[[3-(2-ethyl-4-methylpyrazolidin-3-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527298
(2R)-2-amino-3-[[3-fluoro-5-(5-propan-2-yl-1,2-thiazolidin-4-yl)benzoyl]amino]propanoic acid
CID 167115977
methyl 2-chloro-3-[(3,5-difluorobenzoyl)amino]propanoate
CID 103492785
(2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid
CID 164527065
methyl 2-amino-3-[[3-(2-ethylfuran-3-yl)-5-fluorobenzoyl]amino]propanoate
CID 167117372
(2R)-2-amino-3-[[3-fluoro-5-(1-methylcyclopropyl)benzoyl]amino]propanoic acid
CID 164527590
N-(2-aminopentyl)-3,5-difluorobenzamide
CID 115737672
methyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate
CID 167117347
N-(2-bromo-4,4-dimethylpentyl)-3-fluoro-5-methylbenzamide
CID 107156586
N-(2,2-dimethoxyethyl)-3,5-difluorobenzamide
CID 55025954
ethyl (2R)-2-amino-3-[[3-(2-ethylphenyl)-5-fluorobenzoyl]amino]propanoate
CID 164527000
3-[(3,5-difluorobenzoyl)amino]-2-methoxypropanoic acid
CID 106107464

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-[[3-[4-(difluoromethyl)-2-propylpyrazolidin-3-yl]-5-fluorobenzoyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-amino-3-[[3-[4-(difluoromethyl)-2-propylpyrazolidin-3-yl]-5-fluorobenzoyl]amino]propanoate (CID 164526937) is methyl (2R)-2-amino-3-[[3-[4-(difluoromethyl)-2-propylpyrazolidin-3-yl]-5-fluorobenzoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-amino-3-[[3-[4-(difluoromethyl)-2-propylpyrazolidin-3-yl]-5-fluorobenzoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-amino-3-[[3-[4-(difluoromethyl)-2-propylpyrazolidin-3-yl]-5-fluorobenzoyl]amino]propanoate is CCCN1NCC(C(F)F)C1c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)OC)c1.
What is the InChIKey of methyl (2R)-2-amino-3-[[3-[4-(difluoromethyl)-2-propylpyrazolidin-3-yl]-5-fluorobenzoyl]amino]propanoate?
The InChIKey is KDRLBNFUOVCBFW-SHARSMKWSA-N. The full InChI is InChI=1S/C18H25F3N4O3/c1-3-4-25-15(13(8-24-25)16(20)21)10-5-11(7-12(19)6-10)17(26)23-9-14(22)18(27)28-2/h5-7,13-16,24H,3-4,8-9,22H2,1-2H3,(H,23,26)/t13?,14-,15?/m1/s1.
What are the key properties of methyl (2R)-2-amino-3-[[3-[4-(difluoromethyl)-2-propylpyrazolidin-3-yl]-5-fluorobenzoyl]amino]propanoate?
methyl (2R)-2-amino-3-[[3-[4-(difluoromethyl)-2-propylpyrazolidin-3-yl]-5-fluorobenzoyl]amino]propanoate has a molecular weight of 402.42 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-[[3-[4-(difluoromethyl)-2-propylpyrazolidin-3-yl]-5-fluorobenzoyl]amino]propanoate is sourced from PubChem (CID 164526937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).