(2S)-N-(1-aminocyclopropyl)-4-pyridin-2-ylsulfonyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]butanamide

C20H22F4N4O3S — CID 70323411

IUPAC(2S)-N-(1-aminocyclopropyl)-4-pyridin-2-ylsulfonyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]butanamide
SMILESNC1(NC(=O)[C@H](CCS(=O)(=O)c2ccccn2)NC(c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C20H22F4N4O3S/c21-14-6-4-13(5-7-14)17(20(22,23)24)27-15(18(29)28-19(25)9-10-19)8-12-32(30,31)16-3-1-2-11-26-16/h1-7,11,15,17,27H,8-10,12,25H2,(H,28,29)/t15-,17?/m0/s1
InChIKeyHRVFYWDMZILMNP-MYJWUSKBSA-N
MW474.48 g/mol
LogP2.21
Rot. Bonds9

About (2S)-N-(1-aminocyclopropyl)-4-pyridin-2-ylsulfonyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]butanamide

(2S)-N-(1-aminocyclopropyl)-4-pyridin-2-ylsulfonyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]butanamide (PubChem CID 70323411) has the molecular formula C20H22F4N4O3S and a molecular weight of 474.48 g/mol. Its IUPAC name is (2S)-N-(1-aminocyclopropyl)-4-pyridin-2-ylsulfonyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-(1-aminocyclopropyl)-4-pyridin-2-ylsulfonyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]butanamide
PubChem CID70323411
Molecular FormulaC20H22F4N4O3S
Molecular Weight474.48 g/mol
Exact Mass474.13
IUPAC Name(2S)-N-(1-aminocyclopropyl)-4-pyridin-2-ylsulfonyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]butanamide
SMILESNC1(NC(=O)[C@H](CCS(=O)(=O)c2ccccn2)NC(c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C20H22F4N4O3S/c21-14-6-4-13(5-7-14)17(20(22,23)24)27-15(18(29)28-19(25)9-10-19)8-12-32(30,31)16-3-1-2-11-26-16/h1-7,11,15,17,27H,8-10,12,25H2,(H,28,29)/t15-,17?/m0/s1
InChIKeyHRVFYWDMZILMNP-MYJWUSKBSA-N
XLogP2.21
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-aminocyclopropyl)-4-pyridin-2-ylsulfonyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]butanamide?
The IUPAC name of (2S)-N-(1-aminocyclopropyl)-4-pyridin-2-ylsulfonyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]butanamide (CID 70323411) is (2S)-N-(1-aminocyclopropyl)-4-pyridin-2-ylsulfonyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]butanamide.
What is the SMILES notation for (2S)-N-(1-aminocyclopropyl)-4-pyridin-2-ylsulfonyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]butanamide?
The canonical SMILES for (2S)-N-(1-aminocyclopropyl)-4-pyridin-2-ylsulfonyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]butanamide is NC1(NC(=O)[C@H](CCS(=O)(=O)c2ccccn2)NC(c2ccc(F)cc2)C(F)(F)F)CC1.
What is the InChIKey of (2S)-N-(1-aminocyclopropyl)-4-pyridin-2-ylsulfonyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]butanamide?
The InChIKey is HRVFYWDMZILMNP-MYJWUSKBSA-N. The full InChI is InChI=1S/C20H22F4N4O3S/c21-14-6-4-13(5-7-14)17(20(22,23)24)27-15(18(29)28-19(25)9-10-19)8-12-32(30,31)16-3-1-2-11-26-16/h1-7,11,15,17,27H,8-10,12,25H2,(H,28,29)/t15-,17?/m0/s1.
What are the key properties of (2S)-N-(1-aminocyclopropyl)-4-pyridin-2-ylsulfonyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]butanamide?
(2S)-N-(1-aminocyclopropyl)-4-pyridin-2-ylsulfonyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]butanamide has a molecular weight of 474.48 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-aminocyclopropyl)-4-pyridin-2-ylsulfonyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]butanamide is sourced from PubChem (CID 70323411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).