(2R,4S)-4-ethyl-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

C28H30FN7O3S — CID 170192102

IUPAC(2R,4S)-4-ethyl-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@](O)(CC)C[C@@H]1C(=O)NCCn1cnc2cnc(Nc3ncc(-c4ccc(F)cc4)s3)cc21
InChIInChI=1S/C28H30FN7O3S/c1-3-20(37)15-36-16-28(39,4-2)12-23(36)26(38)30-9-10-35-17-33-21-13-31-25(11-22(21)35)34-27-32-14-24(40-27)18-5-7-19(29)8-6-18/h3,5-8,11,13-14,17,23,39H,1,4,9-10,12,15-16H2,2H3,(H,30,38)(H,31,32,34)/t23-,28+/m1/s1
InChIKeyXNUBSHYODFSBIN-LXFBAYGMSA-N
MW563.66 g/mol
LogP3.52
Rot. Bonds11

About (2R,4S)-4-ethyl-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,4S)-4-ethyl-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 170192102) has the molecular formula C28H30FN7O3S and a molecular weight of 563.66 g/mol. Its IUPAC name is (2R,4S)-4-ethyl-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,4S)-4-ethyl-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 CID170192102
Molecular FormulaC28H30FN7O3S
Molecular Weight563.66 g/mol
Exact Mass563.21
IUPAC Name(2R,4S)-4-ethyl-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@](O)(CC)C[C@@H]1C(=O)NCCn1cnc2cnc(Nc3ncc(-c4ccc(F)cc4)s3)cc21
InChIInChI=1S/C28H30FN7O3S/c1-3-20(37)15-36-16-28(39,4-2)12-23(36)26(38)30-9-10-35-17-33-21-13-31-25(11-22(21)35)34-27-32-14-24(40-27)18-5-7-19(29)8-6-18/h3,5-8,11,13-14,17,23,39H,1,4,9-10,12,15-16H2,2H3,(H,30,38)(H,31,32,34)/t23-,28+/m1/s1
InChIKeyXNUBSHYODFSBIN-LXFBAYGMSA-N
XLogP3.52
TPSA125.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,4S)-4-ethyl-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,4S)-4-ethyl-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,4S)-4-ethyl-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 170192102) is (2R,4S)-4-ethyl-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,4S)-4-ethyl-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,4S)-4-ethyl-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@](O)(CC)C[C@@H]1C(=O)NCCn1cnc2cnc(Nc3ncc(-c4ccc(F)cc4)s3)cc21.
What is the InChIKey of (2R,4S)-4-ethyl-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 XNUBSHYODFSBIN-LXFBAYGMSA-N. The full InChI is InChI=1S/C28H30FN7O3S/c1-3-20(37)15-36-16-28(39,4-2)12-23(36)26(38)30-9-10-35-17-33-21-13-31-25(11-22(21)35)34-27-32-14-24(40-27)18-5-7-19(29)8-6-18/h3,5-8,11,13-14,17,23,39H,1,4,9-10,12,15-16H2,2H3,(H,30,38)(H,31,32,34)/t23-,28+/m1/s1.
What are the key properties of (2R,4S)-4-ethyl-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,4S)-4-ethyl-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 563.66 g/mol, XLogP of 3.52, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-ethyl-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 170192102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).