(2S,4R)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide

C17H22F3N3OS — CID 66997387

IUPAC(2S,4R)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(N[C@H]1CC[C@@H]2CN(c3csc(C(F)F)c3)C[C@@H]21)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C17H22F3N3OS/c18-10-3-14(21-5-10)17(24)22-13-2-1-9-6-23(7-12(9)13)11-4-15(16(19)20)25-8-11/h4,8-10,12-14,16,21H,1-3,5-7H2,(H,22,24)/t9-,10-,12+,13+,14+/m1/s1
InChIKeyCJZJAZOZEOATQB-JHYOHUSXSA-N
MW373.44 g/mol
LogP2.72
Rot. Bonds4

About (2S,4R)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 66997387) has the molecular formula C17H22F3N3OS and a molecular weight of 373.44 g/mol. Its IUPAC name is (2S,4R)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID66997387
Molecular FormulaC17H22F3N3OS
Molecular Weight373.44 g/mol
Exact Mass373.14
IUPAC Name(2S,4R)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(N[C@H]1CC[C@@H]2CN(c3csc(C(F)F)c3)C[C@@H]21)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C17H22F3N3OS/c18-10-3-14(21-5-10)17(24)22-13-2-1-9-6-23(7-12(9)13)11-4-15(16(19)20)25-8-11/h4,8-10,12-14,16,21H,1-3,5-7H2,(H,22,24)/t9-,10-,12+,13+,14+/m1/s1
InChIKeyCJZJAZOZEOATQB-JHYOHUSXSA-N
XLogP2.72
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
CID 66996478
(2S)-2-[[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide
CID 66996479
(2S)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
CID 66996865
(2S)-2-[[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-methylamino]-4-methylpentanamide
CID 66996867
(2S,4S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
CID 66996930
(2S,4S)-1-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
CID 66996931
(2S,4R)-1-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
CID 66997388
(2S)-N-[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-methyl-2-(methylamino)pentanamide
CID 66997534
(2S)-2-[[(3aR,4S,6aS)-2-[2-(trifluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-N,4-dimethylpentanamide
CID 66997537
(2S,4S)-N-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
CID 66997605
(2S,4S)-1-[(3aR,4S,6aS)-2-[5-(trifluoromethyl)thiophen-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
CID 66997606
(2S,4R)-N-[2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide
CID 117898498

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide (CID 66997387) is (2S,4R)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide is O=C(N[C@H]1CC[C@@H]2CN(c3csc(C(F)F)c3)C[C@@H]21)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of (2S,4R)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is CJZJAZOZEOATQB-JHYOHUSXSA-N. The full InChI is InChI=1S/C17H22F3N3OS/c18-10-3-14(21-5-10)17(24)22-13-2-1-9-6-23(7-12(9)13)11-4-15(16(19)20)25-8-11/h4,8-10,12-14,16,21H,1-3,5-7H2,(H,22,24)/t9-,10-,12+,13+,14+/m1/s1.
What are the key properties of (2S,4R)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 373.44 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3aR,4S,6aS)-2-[5-(difluoromethyl)thiophen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 66997387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).