(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide

C18H14F3N3O2S — CID 163269744

IUPAC(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)[C@H]1CCN(C(=O)c2cc3sccc3[nH]2)C1
InChIInChI=1S/C18H14F3N3O2S/c19-11-5-10(6-12(20)16(11)21)22-17(25)9-1-3-24(8-9)18(26)14-7-15-13(23-14)2-4-27-15/h2,4-7,9,23H,1,3,8H2,(H,22,25)/t9-/m0/s1
InChIKeyPIGGVMKFUWDDTI-VIFPVBQESA-N
MW393.39 g/mol
LogP3.75
Rot. Bonds3

About (3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide

(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 163269744) has the molecular formula C18H14F3N3O2S and a molecular weight of 393.39 g/mol. Its IUPAC name is (3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
PubChem CID163269744
Molecular FormulaC18H14F3N3O2S
Molecular Weight393.39 g/mol
Exact Mass393.08
IUPAC Name(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)[C@H]1CCN(C(=O)c2cc3sccc3[nH]2)C1
InChIInChI=1S/C18H14F3N3O2S/c19-11-5-10(6-12(20)16(11)21)22-17(25)9-1-3-24(8-9)18(26)14-7-15-13(23-14)2-4-27-15/h2,4-7,9,23H,1,3,8H2,(H,22,25)/t9-/m0/s1
InChIKeyPIGGVMKFUWDDTI-VIFPVBQESA-N
XLogP3.75
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(5-pyrimidin-5-yl-1H-pyrrole-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 163269580
(3S)-1-(1H-pyrrolo[2,3-b]pyridine-2-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 163269779
[3-(3-fluoroanilino)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 56915294
(3S)-1-[5-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-1H-pyrrole-2-carbonyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 163269658
(1-oxo-1,4-thiazinan-4-yl)-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 86807716
[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 95195140
[4-(2,5-difluorophenyl)piperazin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 166221952
(3R)-1-(1H-indole-2-carbonyl)-N-phenylpiperidine-3-carboxamide
CID 41129779
N-[4-[(5-chloro-1H-indol-3-yl)carbamoylamino]phenyl]-1-(3-fluorothiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 171479489
ethyl 2-[(3S)-3-[(3-bromo-4,5-difluorophenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoacetate
CID 131984225
N-(3-acetamidophenyl)-1-(1H-indole-2-carbonyl)piperidine-3-carboxamide
CID 42649922
[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 133267483

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (CID 163269744) is (3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is O=C(Nc1cc(F)c(F)c(F)c1)[C@H]1CCN(C(=O)c2cc3sccc3[nH]2)C1.
What is the InChIKey of (3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is PIGGVMKFUWDDTI-VIFPVBQESA-N. The full InChI is InChI=1S/C18H14F3N3O2S/c19-11-5-10(6-12(20)16(11)21)22-17(25)9-1-3-24(8-9)18(26)14-7-15-13(23-14)2-4-27-15/h2,4-7,9,23H,1,3,8H2,(H,22,25)/t9-/m0/s1.
What are the key properties of (3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?
(3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 393.39 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4H-thieno[3,2-b]pyrrole-5-carbonyl)-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 163269744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).