1-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-3-(2,4-difluorophenyl)urea

C21H29F3N4O2 — CID 11589961

IUPAC1-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-3-(2,4-difluorophenyl)urea
SMILESC[C@@H](C1CCC(NC(=O)Nc2ccc(F)cc2F)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H29F3N4O2/c1-12(19(25)20(29)28-9-8-15(23)11-28)13-2-5-16(6-3-13)26-21(30)27-18-7-4-14(22)10-17(18)24/h4,7,10,12-13,15-16,19H,2-3,5-6,8-9,11,25H2,1H3,(H2,26,27,30)/t12-,13?,15-,16?,19-/m0/s1
InChIKeyQDJTXCSWIUUJKV-NHWLYOTESA-N
MW426.48 g/mol
LogP3.18
Rot. Bonds5

About 1-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-3-(2,4-difluorophenyl)urea

1-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-3-(2,4-difluorophenyl)urea (PubChem CID 11589961) has the molecular formula C21H29F3N4O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-3-(2,4-difluorophenyl)urea
PubChem CID11589961
Molecular FormulaC21H29F3N4O2
Molecular Weight426.48 g/mol
Exact Mass426.22
IUPAC Name1-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-3-(2,4-difluorophenyl)urea
SMILESC[C@@H](C1CCC(NC(=O)Nc2ccc(F)cc2F)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H29F3N4O2/c1-12(19(25)20(29)28-9-8-15(23)11-28)13-2-5-16(6-3-13)26-21(30)27-18-7-4-14(22)10-17(18)24/h4,7,10,12-13,15-16,19H,2-3,5-6,8-9,11,25H2,1H3,(H2,26,27,30)/t12-,13?,15-,16?,19-/m0/s1
InChIKeyQDJTXCSWIUUJKV-NHWLYOTESA-N
XLogP3.18
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-3-(2,4-difluorophenyl)urea with MolForge

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Related Compounds

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6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Leucinamide
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1-[(1r,3s)-3-{[(2e,4r)-4-(2-Cyclohexylethyl)-2-Imino-1-Methyl-5-Oxoimidazolidin-4-Yl]methyl}cyclohexyl]-3-Phenylurea
CID 57844259
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CID 9885005
N-(3-ethylphenyl)-6-(5-methyl-2-oxoimidazolidin-4-yl)hexanamide
CID 4916632
N-(4-fluorophenyl)-6-(5-methyl-2-oxoimidazolidin-4-yl)hexanamide
CID 4916634
6-Ammonio-N-(Trifluoroacetyl)-L-Norleucyl-N-[4-(1-Methylethyl)phenyl]-L-Phenylalaninamide
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Phenylalanine derived inhibitor, 10
CID 23647700
Phenylalanine derived inhibitor, 11
CID 23647702
(1S,2S)-1-(dimethylcarbamoyl)-1-(4-acetamidophenyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium
CID 23647704
(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-3-(2,4-difluorophenyl)urea (CID 11589961) is 1-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-3-(2,4-difluorophenyl)urea is C[C@@H](C1CCC(NC(=O)Nc2ccc(F)cc2F)CC1)[C@H](N)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of 1-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is QDJTXCSWIUUJKV-NHWLYOTESA-N. The full InChI is InChI=1S/C21H29F3N4O2/c1-12(19(25)20(29)28-9-8-15(23)11-28)13-2-5-16(6-3-13)26-21(30)27-18-7-4-14(22)10-17(18)24/h4,7,10,12-13,15-16,19H,2-3,5-6,8-9,11,25H2,1H3,(H2,26,27,30)/t12-,13?,15-,16?,19-/m0/s1.
What are the key properties of 1-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-3-(2,4-difluorophenyl)urea?
1-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 426.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 11589961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).