(4S)-4-[2-[(Z)-3-amino-1-ethylimino-4,4,4-trifluorobut-2-en-2-yl]-3-fluorophenyl]-6-[(E)-3-[(2S,4S)-4-fluoropyrrolidin-2-yl]prop-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile

C27H26F5N5OS — CID 166491450

IUPAC(4S)-4-[2-[(Z)-3-amino-1-ethylimino-4,4,4-trifluorobut-2-en-2-yl]-3-fluorophenyl]-6-[(E)-3-[(2S,4S)-4-fluoropyrrolidin-2-yl]prop-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
SMILESCC/N=C/C(=C(\N)C(F)(F)F)c1c(F)cccc1[C@@H]1CN(C(=O)/C=C/[C@@H]2C[C@H](F)CN2)Cc2sc(C#N)cc21
InChIInChI=1S/C27H26F5N5OS/c1-2-35-12-20(26(34)27(30,31)32)25-18(4-3-5-22(25)29)21-13-37(14-23-19(21)9-17(10-33)39-23)24(38)7-6-16-8-15(28)11-36-16/h3-7,9,12,15-16,21,36H,2,8,11,13-14,34H2,1H3/b7-6+,26-20+,35-12+/t15-,16+,21-/m0/s1
InChIKeyRMVFWSHXPHYJTP-RFCHNPCDSA-N
MW563.60 g/mol
LogP4.81
Rot. Bonds6

About (4S)-4-[2-[(Z)-3-amino-1-ethylimino-4,4,4-trifluorobut-2-en-2-yl]-3-fluorophenyl]-6-[(E)-3-[(2S,4S)-4-fluoropyrrolidin-2-yl]prop-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile

(4S)-4-[2-[(Z)-3-amino-1-ethylimino-4,4,4-trifluorobut-2-en-2-yl]-3-fluorophenyl]-6-[(E)-3-[(2S,4S)-4-fluoropyrrolidin-2-yl]prop-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 166491450) has the molecular formula C27H26F5N5OS and a molecular weight of 563.60 g/mol. Its IUPAC name is (4S)-4-[2-[(Z)-3-amino-1-ethylimino-4,4,4-trifluorobut-2-en-2-yl]-3-fluorophenyl]-6-[(E)-3-[(2S,4S)-4-fluoropyrrolidin-2-yl]prop-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

Compound Name(4S)-4-[2-[(Z)-3-amino-1-ethylimino-4,4,4-trifluorobut-2-en-2-yl]-3-fluorophenyl]-6-[(E)-3-[(2S,4S)-4-fluoropyrrolidin-2-yl]prop-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
PubChem CID166491450
Molecular FormulaC27H26F5N5OS
Molecular Weight563.60 g/mol
Exact Mass563.18
IUPAC Name(4S)-4-[2-[(Z)-3-amino-1-ethylimino-4,4,4-trifluorobut-2-en-2-yl]-3-fluorophenyl]-6-[(E)-3-[(2S,4S)-4-fluoropyrrolidin-2-yl]prop-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
SMILESCC/N=C/C(=C(\N)C(F)(F)F)c1c(F)cccc1[C@@H]1CN(C(=O)/C=C/[C@@H]2C[C@H](F)CN2)Cc2sc(C#N)cc21
InChIInChI=1S/C27H26F5N5OS/c1-2-35-12-20(26(34)27(30,31)32)25-18(4-3-5-22(25)29)21-13-37(14-23-19(21)9-17(10-33)39-23)24(38)7-6-16-8-15(28)11-36-16/h3-7,9,12,15-16,21,36H,2,8,11,13-14,34H2,1H3/b7-6+,26-20+,35-12+/t15-,16+,21-/m0/s1
InChIKeyRMVFWSHXPHYJTP-RFCHNPCDSA-N
XLogP4.81
TPSA94.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S)-4-[2-[(Z)-3-amino-1-ethylimino-4,4,4-trifluorobut-2-en-2-yl]-3-fluorophenyl]-6-[(E)-3-[(2S,4S)-4-fluoropyrrolidin-2-yl]prop-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[(Z)-3-amino-1-ethylimino-4,4,4-trifluorobut-2-en-2-yl]-3-fluorophenyl]-6-[(E)-3-[(2S,4S)-4-fluoropyrrolidin-2-yl]prop-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
The IUPAC name of (4S)-4-[2-[(Z)-3-amino-1-ethylimino-4,4,4-trifluorobut-2-en-2-yl]-3-fluorophenyl]-6-[(E)-3-[(2S,4S)-4-fluoropyrrolidin-2-yl]prop-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (CID 166491450) is (4S)-4-[2-[(Z)-3-amino-1-ethylimino-4,4,4-trifluorobut-2-en-2-yl]-3-fluorophenyl]-6-[(E)-3-[(2S,4S)-4-fluoropyrrolidin-2-yl]prop-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.
What is the SMILES notation for (4S)-4-[2-[(Z)-3-amino-1-ethylimino-4,4,4-trifluorobut-2-en-2-yl]-3-fluorophenyl]-6-[(E)-3-[(2S,4S)-4-fluoropyrrolidin-2-yl]prop-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
The canonical SMILES for (4S)-4-[2-[(Z)-3-amino-1-ethylimino-4,4,4-trifluorobut-2-en-2-yl]-3-fluorophenyl]-6-[(E)-3-[(2S,4S)-4-fluoropyrrolidin-2-yl]prop-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is CC/N=C/C(=C(\N)C(F)(F)F)c1c(F)cccc1[C@@H]1CN(C(=O)/C=C/[C@@H]2C[C@H](F)CN2)Cc2sc(C#N)cc21.
What is the InChIKey of (4S)-4-[2-[(Z)-3-amino-1-ethylimino-4,4,4-trifluorobut-2-en-2-yl]-3-fluorophenyl]-6-[(E)-3-[(2S,4S)-4-fluoropyrrolidin-2-yl]prop-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
The InChIKey is RMVFWSHXPHYJTP-RFCHNPCDSA-N. The full InChI is InChI=1S/C27H26F5N5OS/c1-2-35-12-20(26(34)27(30,31)32)25-18(4-3-5-22(25)29)21-13-37(14-23-19(21)9-17(10-33)39-23)24(38)7-6-16-8-15(28)11-36-16/h3-7,9,12,15-16,21,36H,2,8,11,13-14,34H2,1H3/b7-6+,26-20+,35-12+/t15-,16+,21-/m0/s1.
What are the key properties of (4S)-4-[2-[(Z)-3-amino-1-ethylimino-4,4,4-trifluorobut-2-en-2-yl]-3-fluorophenyl]-6-[(E)-3-[(2S,4S)-4-fluoropyrrolidin-2-yl]prop-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?
(4S)-4-[2-[(Z)-3-amino-1-ethylimino-4,4,4-trifluorobut-2-en-2-yl]-3-fluorophenyl]-6-[(E)-3-[(2S,4S)-4-fluoropyrrolidin-2-yl]prop-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 563.60 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[(Z)-3-amino-1-ethylimino-4,4,4-trifluorobut-2-en-2-yl]-3-fluorophenyl]-6-[(E)-3-[(2S,4S)-4-fluoropyrrolidin-2-yl]prop-2-enoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 166491450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).