(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanamide

C17H20F3N3O3S2 — CID 67547591

IUPAC(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)NC(c2cccs2)C(F)(F)F)CC1
InChIInChI=1S/C17H20F3N3O3S2/c18-17(19,20)14(13-2-1-7-27-13)22-12(9-28(25,26)8-11-3-4-11)15(24)23-16(10-21)5-6-16/h1-2,7,11-12,14,22H,3-6,8-9H2,(H,23,24)/t12-,14?/m0/s1
InChIKeyFSBHHWFJQRUNCM-NBFOIZRFSA-N
MW435.49 g/mol
LogP2.31
Rot. Bonds9

About (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanamide

(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanamide (PubChem CID 67547591) has the molecular formula C17H20F3N3O3S2 and a molecular weight of 435.49 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanamide
PubChem CID67547591
Molecular FormulaC17H20F3N3O3S2
Molecular Weight435.49 g/mol
Exact Mass435.09
IUPAC Name(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)NC(c2cccs2)C(F)(F)F)CC1
InChIInChI=1S/C17H20F3N3O3S2/c18-17(19,20)14(13-2-1-7-27-13)22-12(9-28(25,26)8-11-3-4-11)15(24)23-16(10-21)5-6-16/h1-2,7,11-12,14,22H,3-6,8-9H2,(H,23,24)/t12-,14?/m0/s1
InChIKeyFSBHHWFJQRUNCM-NBFOIZRFSA-N
XLogP2.31
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanamide (CID 67547591) is (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)CC2CC2)NC(c2cccs2)C(F)(F)F)CC1.
What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanamide?
The InChIKey is FSBHHWFJQRUNCM-NBFOIZRFSA-N. The full InChI is InChI=1S/C17H20F3N3O3S2/c18-17(19,20)14(13-2-1-7-27-13)22-12(9-28(25,26)8-11-3-4-11)15(24)23-16(10-21)5-6-16/h1-2,7,11-12,14,22H,3-6,8-9H2,(H,23,24)/t12-,14?/m0/s1.
What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanamide?
(2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanamide has a molecular weight of 435.49 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethylsulfonyl)-2-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]propanamide is sourced from PubChem (CID 67547591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).