methyl (3R)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-oxobutanoate

C14H22F2N4O3 — CID 167414666

IUPACmethyl (3R)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-oxobutanoate
SMILESCOC(=O)C[C@@H](Cc1ccn(C(F)F)n1)C(=O)N(C)[C@@H](C)CN
InChIInChI=1S/C14H22F2N4O3/c1-9(8-17)19(2)13(22)10(7-12(21)23-3)6-11-4-5-20(18-11)14(15)16/h4-5,9-10,14H,6-8,17H2,1-3H3/t9-,10+/m0/s1
InChIKeyIHYYCTVQHUGRHJ-VHSXEESVSA-N
MW332.35 g/mol
LogP0.81
Rot. Bonds8

About methyl (3R)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-oxobutanoate

methyl (3R)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-oxobutanoate (PubChem CID 167414666) has the molecular formula C14H22F2N4O3 and a molecular weight of 332.35 g/mol. Its IUPAC name is methyl (3R)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-oxobutanoate
PubChem CID167414666
Molecular FormulaC14H22F2N4O3
Molecular Weight332.35 g/mol
Exact Mass332.17
IUPAC Namemethyl (3R)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-oxobutanoate
SMILESCOC(=O)C[C@@H](Cc1ccn(C(F)F)n1)C(=O)N(C)[C@@H](C)CN
InChIInChI=1S/C14H22F2N4O3/c1-9(8-17)19(2)13(22)10(7-12(21)23-3)6-11-4-5-20(18-11)14(15)16/h4-5,9-10,14H,6-8,17H2,1-3H3/t9-,10+/m0/s1
InChIKeyIHYYCTVQHUGRHJ-VHSXEESVSA-N
XLogP0.81
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-(Difluoromethyl)pyrazol-3-yl]methyl]-4-methoxy-4-oxobutanoic acid
CID 146596823
5-amino-5-(1-methyl-1H-pyrazol-5-yl)-3-(trifluoromethyl)pentanoic acid
CID 165484020
2-{[1-(1-ethyl-1H-pyrazol-5-yl)ethyl]carbamoyl}cyclohexanecarboxylic acid
CID 19585482
cis-(1S,2R)-2-[[(1S)-1-(2-ethylpyrazol-3-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51388571
cis-(1S,2R)-2-[[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51425379
trans-(1S,2S)-2-[[(1R)-1-(2-ethylpyrazol-3-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51425381
trans-(1S,2S)-2-[[(1S)-1-(2-ethylpyrazol-3-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51425385
4-amino-4-[1-(2-methylpropyl)-1H-pyrazol-5-yl]butanoic acid
CID 84790328
Ethyl 4-[1-(2-methylpyrazol-3-yl)ethylamino]cyclohexane-1-carboxylate
CID 106757624
Methyl 4-amino-3-(2-ethylpyrazol-3-yl)hexanoate
CID 114558076
Methyl 4-amino-3-(2-propylpyrazol-3-yl)hexanoate
CID 114558077
methyl (2R,3R)-1-methyl-2-(1-methyl-1H-pyrazol-5-yl)-6-oxopiperidine-3-carboxylate
CID 119031610

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-oxobutanoate?
The IUPAC name of methyl (3R)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-oxobutanoate (CID 167414666) is methyl (3R)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-oxobutanoate.
What is the SMILES notation for methyl (3R)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-oxobutanoate?
The canonical SMILES for methyl (3R)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-oxobutanoate is COC(=O)C[C@@H](Cc1ccn(C(F)F)n1)C(=O)N(C)[C@@H](C)CN.
What is the InChIKey of methyl (3R)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-oxobutanoate?
The InChIKey is IHYYCTVQHUGRHJ-VHSXEESVSA-N. The full InChI is InChI=1S/C14H22F2N4O3/c1-9(8-17)19(2)13(22)10(7-12(21)23-3)6-11-4-5-20(18-11)14(15)16/h4-5,9-10,14H,6-8,17H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of methyl (3R)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-oxobutanoate?
methyl (3R)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-oxobutanoate has a molecular weight of 332.35 g/mol, XLogP of 0.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-oxobutanoate is sourced from PubChem (CID 167414666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).