(2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]amino]propanamide

C21H23F3N4O3S — CID 11202183

IUPAC(2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]amino]propanamide
SMILESCn1cccc1[C@H](N[C@@H](CS(=O)(=O)Cc1ccccc1)C(=O)NC1(C#N)CC1)C(F)(F)F
InChIInChI=1S/C21H23F3N4O3S/c1-28-11-5-8-17(28)18(21(22,23)24)26-16(19(29)27-20(14-25)9-10-20)13-32(30,31)12-15-6-3-2-4-7-15/h2-8,11,16,18,26H,9-10,12-13H2,1H3,(H,27,29)/t16-,18-/m0/s1
InChIKeyCIAWBWQYFJEHBF-WMZOPIPTSA-N
MW468.50 g/mol
LogP2.37
Rot. Bonds9

About (2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]amino]propanamide

(2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]amino]propanamide (PubChem CID 11202183) has the molecular formula C21H23F3N4O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is (2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]amino]propanamide
PubChem CID11202183
Molecular FormulaC21H23F3N4O3S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC Name(2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]amino]propanamide
SMILESCn1cccc1[C@H](N[C@@H](CS(=O)(=O)Cc1ccccc1)C(=O)NC1(C#N)CC1)C(F)(F)F
InChIInChI=1S/C21H23F3N4O3S/c1-28-11-5-8-17(28)18(21(22,23)24)26-16(19(29)27-20(14-25)9-10-20)13-32(30,31)12-15-6-3-2-4-7-15/h2-8,11,16,18,26H,9-10,12-13H2,1H3,(H,27,29)/t16-,18-/m0/s1
InChIKeyCIAWBWQYFJEHBF-WMZOPIPTSA-N
XLogP2.37
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propanamide
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(2R)-N-(1-cyanocyclopropyl)-3-[(1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]propanamide
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CID 66973208
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CID 11155952
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CID 67547957

Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]amino]propanamide?
The IUPAC name of (2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]amino]propanamide (CID 11202183) is (2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]amino]propanamide.
What is the SMILES notation for (2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]amino]propanamide?
The canonical SMILES for (2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]amino]propanamide is Cn1cccc1[C@H](N[C@@H](CS(=O)(=O)Cc1ccccc1)C(=O)NC1(C#N)CC1)C(F)(F)F.
What is the InChIKey of (2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]amino]propanamide?
The InChIKey is CIAWBWQYFJEHBF-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H23F3N4O3S/c1-28-11-5-8-17(28)18(21(22,23)24)26-16(19(29)27-20(14-25)9-10-20)13-32(30,31)12-15-6-3-2-4-7-15/h2-8,11,16,18,26H,9-10,12-13H2,1H3,(H,27,29)/t16-,18-/m0/s1.
What are the key properties of (2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]amino]propanamide?
(2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]amino]propanamide has a molecular weight of 468.50 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfonyl-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethyl]amino]propanamide is sourced from PubChem (CID 11202183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).