(2R,4R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-4-hydroxy-1-(2-oxobut-3-enyl)pyrrolidine-2-carboxamide

C26H26FN7O3S — CID 176761289

IUPAC(2R,4R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-4-hydroxy-1-(2-oxobut-3-enyl)pyrrolidine-2-carboxamide
SMILESC=CC(=O)CN1C[C@H](O)C[C@@H]1C(=O)NCCn1cnc2cnc(Nc3ncc(-c4ccc(F)cc4)s3)cc21
InChIInChI=1S/C26H26FN7O3S/c1-2-18(35)13-34-14-19(36)9-22(34)25(37)28-7-8-33-15-31-20-11-29-24(10-21(20)33)32-26-30-12-23(38-26)16-3-5-17(27)6-4-16/h2-6,10-12,15,19,22,36H,1,7-9,13-14H2,(H,28,37)(H,29,30,32)/t19-,22-/m1/s1
InChIKeyMMRIGKHQJXMEMT-DENIHFKCSA-N
MW535.61 g/mol
LogP2.74
Rot. Bonds10

About (2R,4R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-4-hydroxy-1-(2-oxobut-3-enyl)pyrrolidine-2-carboxamide

(2R,4R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-4-hydroxy-1-(2-oxobut-3-enyl)pyrrolidine-2-carboxamide (PubChem CID 176761289) has the molecular formula C26H26FN7O3S and a molecular weight of 535.61 g/mol. Its IUPAC name is (2R,4R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-4-hydroxy-1-(2-oxobut-3-enyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-4-hydroxy-1-(2-oxobut-3-enyl)pyrrolidine-2-carboxamide
PubChem CID176761289
Molecular FormulaC26H26FN7O3S
Molecular Weight535.61 g/mol
Exact Mass535.18
IUPAC Name(2R,4R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-4-hydroxy-1-(2-oxobut-3-enyl)pyrrolidine-2-carboxamide
SMILESC=CC(=O)CN1C[C@H](O)C[C@@H]1C(=O)NCCn1cnc2cnc(Nc3ncc(-c4ccc(F)cc4)s3)cc21
InChIInChI=1S/C26H26FN7O3S/c1-2-18(35)13-34-14-19(36)9-22(34)25(37)28-7-8-33-15-31-20-11-29-24(10-21(20)33)32-26-30-12-23(38-26)16-3-5-17(27)6-4-16/h2-6,10-12,15,19,22,36H,1,7-9,13-14H2,(H,28,37)(H,29,30,32)/t19-,22-/m1/s1
InChIKeyMMRIGKHQJXMEMT-DENIHFKCSA-N
XLogP2.74
TPSA125.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,4R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-4-hydroxy-1-(2-oxobut-3-enyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-4-hydroxy-1-(2-oxobut-3-enyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-4-hydroxy-1-(2-oxobut-3-enyl)pyrrolidine-2-carboxamide (CID 176761289) is (2R,4R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-4-hydroxy-1-(2-oxobut-3-enyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-4-hydroxy-1-(2-oxobut-3-enyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-4-hydroxy-1-(2-oxobut-3-enyl)pyrrolidine-2-carboxamide is C=CC(=O)CN1C[C@H](O)C[C@@H]1C(=O)NCCn1cnc2cnc(Nc3ncc(-c4ccc(F)cc4)s3)cc21.
What is the InChIKey of (2R,4R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-4-hydroxy-1-(2-oxobut-3-enyl)pyrrolidine-2-carboxamide?
The InChIKey is MMRIGKHQJXMEMT-DENIHFKCSA-N. The full InChI is InChI=1S/C26H26FN7O3S/c1-2-18(35)13-34-14-19(36)9-22(34)25(37)28-7-8-33-15-31-20-11-29-24(10-21(20)33)32-26-30-12-23(38-26)16-3-5-17(27)6-4-16/h2-6,10-12,15,19,22,36H,1,7-9,13-14H2,(H,28,37)(H,29,30,32)/t19-,22-/m1/s1.
What are the key properties of (2R,4R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-4-hydroxy-1-(2-oxobut-3-enyl)pyrrolidine-2-carboxamide?
(2R,4R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-4-hydroxy-1-(2-oxobut-3-enyl)pyrrolidine-2-carboxamide has a molecular weight of 535.61 g/mol, XLogP of 2.74, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-4-hydroxy-1-(2-oxobut-3-enyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 176761289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).