(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

C17H22F3N3OS — CID 66997388

IUPAC(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
SMILESNC(=O)[C@@H]1C[C@@H](F)CN1[C@H]1CC[C@@H]2CN(c3csc(C(F)F)c3)C[C@@H]21
InChIInChI=1S/C17H22F3N3OS/c18-10-3-14(17(21)24)23(6-10)13-2-1-9-5-22(7-12(9)13)11-4-15(16(19)20)25-8-11/h4,8-10,12-14,16H,1-3,5-7H2,(H2,21,24)/t9-,10-,12+,13+,14+/m1/s1
InChIKeyJEOSKMIOFNXWMW-JHYOHUSXSA-N
MW373.44 g/mol
LogP2.80
Rot. Bonds4

About (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

(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 (PubChem CID 66997388) has the molecular formula C17H22F3N3OS and a molecular weight of 373.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66997388
Molecular FormulaC17H22F3N3OS
Molecular Weight373.44 g/mol
Exact Mass373.14
IUPAC Name(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
SMILESNC(=O)[C@@H]1C[C@@H](F)CN1[C@H]1CC[C@@H]2CN(c3csc(C(F)F)c3)C[C@@H]21
InChIInChI=1S/C17H22F3N3OS/c18-10-3-14(17(21)24)23(6-10)13-2-1-9-5-22(7-12(9)13)11-4-15(16(19)20)25-8-11/h4,8-10,12-14,16H,1-3,5-7H2,(H2,21,24)/t9-,10-,12+,13+,14+/m1/s1
InChIKeyJEOSKMIOFNXWMW-JHYOHUSXSA-N
XLogP2.80
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)[C@@H]1C[C@@H](F)CN1[C@H]1CC[C@@H]2CN(c3csc(C(F)F)c3)C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is JEOSKMIOFNXWMW-JHYOHUSXSA-N. The full InChI is InChI=1S/C17H22F3N3OS/c18-10-3-14(17(21)24)23(6-10)13-2-1-9-5-22(7-12(9)13)11-4-15(16(19)20)25-8-11/h4,8-10,12-14,16H,1-3,5-7H2,(H2,21,24)/t9-,10-,12+,13+,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 373.44 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66997388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).