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

C25H24FN7O3S — CID 169109182

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

(2R,3R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 169109182) has the molecular formula C25H24FN7O3S and a molecular weight of 521.58 g/mol. Its IUPAC name is (2R,3R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide
• PubChem CID: 169109182
• Molecular Formula: C25H24FN7O3S
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.16
• IUPAC Name: (2R,3R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide
• SMILES: C=CC(=O)N1CC[C@@H](O)[C@@H]1C(=O)NCCn1cnc2cnc(Nc3ncc(-c4ccc(F)cc4)s3)cc21
• InChI: InChI=1S/C25H24FN7O3S/c1-2-22(35)33-9-7-19(34)23(33)24(36)27-8-10-32-14-30-17-12-28-21(11-18(17)32)31-25-29-13-20(37-25)15-3-5-16(26)6-4-15/h2-6,11-14,19,23,34H,1,7-10H2,(H,27,36)(H,28,29,31)/t19-,23-/m1/s1
• InChIKey: IAXFHIFZLHIYTH-AUSIDOKSSA-N
• XLogP: 2.70
• TPSA: 125.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide?

The IUPAC name of (2R,3R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 169109182) is (2R,3R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CC[C@@H](O)[C@@H]1C(=O)NCCn1cnc2cnc(Nc3ncc(-c4ccc(F)cc4)s3)cc21.

What is the InChIKey of (2R,3R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide?

The InChIKey is IAXFHIFZLHIYTH-AUSIDOKSSA-N. The full InChI is InChI=1S/C25H24FN7O3S/c1-2-22(35)33-9-7-19(34)23(33)24(36)27-8-10-32-14-30-17-12-28-21(11-18(17)32)31-25-29-13-20(37-25)15-3-5-16(26)6-4-15/h2-6,11-14,19,23,34H,1,7-10H2,(H,27,36)(H,28,29,31)/t19-,23-/m1/s1.

What are the key properties of (2R,3R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide?

(2R,3R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 521.58 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-[2-[6-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-3-hydroxy-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 169109182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).