methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate

C26H28F2N4O3 — CID 26330538

IUPACmethyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)CN1Cc1c(F)cccc1F
InChIInChI=1S/C26H28F2N4O3/c1-16-11-17(2)32(30-16)13-18-7-9-19(10-8-18)25(33)29-20-12-24(26(34)35-3)31(14-20)15-21-22(27)5-4-6-23(21)28/h4-11,20,24H,12-15H2,1-3H3,(H,29,33)/t20-,24+/m1/s1
InChIKeyUHQJRMRFAVXTJP-YKSBVNFPSA-N
MW482.53 g/mol
LogP3.37
Rot. Bonds7

About methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate (PubChem CID 26330538) has the molecular formula C26H28F2N4O3 and a molecular weight of 482.53 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate
PubChem CID26330538
Molecular FormulaC26H28F2N4O3
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Namemethyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)CN1Cc1c(F)cccc1F
InChIInChI=1S/C26H28F2N4O3/c1-16-11-17(2)32(30-16)13-18-7-9-19(10-8-18)25(33)29-20-12-24(26(34)35-3)31(14-20)15-21-22(27)5-4-6-23(21)28/h4-11,20,24H,12-15H2,1-3H3,(H,29,33)/t20-,24+/m1/s1
InChIKeyUHQJRMRFAVXTJP-YKSBVNFPSA-N
XLogP3.37
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 42324027
methyl (2S,4R)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate
CID 26359307
methyl (2S,4R)-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 26316285
cis-(1S,3R)-3-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120676160
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
N-(4-aminocyclohexyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 119474893
methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 118754735
methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 42356613
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 119456634
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3-methylphenyl)propyl]benzamide
CID 100585287
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]benzamide
CID 42239963
methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 42463304

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate (CID 26330538) is methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(Cn3nc(C)cc3C)cc2)CN1Cc1c(F)cccc1F.
What is the InChIKey of methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate?
The InChIKey is UHQJRMRFAVXTJP-YKSBVNFPSA-N. The full InChI is InChI=1S/C26H28F2N4O3/c1-16-11-17(2)32(30-16)13-18-7-9-19(10-8-18)25(33)29-20-12-24(26(34)35-3)31(14-20)15-21-22(27)5-4-6-23(21)28/h4-11,20,24H,12-15H2,1-3H3,(H,29,33)/t20-,24+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate has a molecular weight of 482.53 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 26330538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).