3-but-3-enoxy-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-formamidopropanamide

C24H25FN8O3S — CID 169109211

IUPAC3-but-3-enoxy-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-formamidopropanamide
SMILESC=CCCOCC(NC=O)C(=O)NCCn1cnc2cnc(Nc3ncc(-c4ncccc4F)s3)cc21
InChIInChI=1S/C24H25FN8O3S/c1-2-3-9-36-13-18(31-15-34)23(35)27-7-8-33-14-30-17-11-28-21(10-19(17)33)32-24-29-12-20(37-24)22-16(25)5-4-6-26-22/h2,4-6,10-12,14-15,18H,1,3,7-9,13H2,(H,27,35)(H,31,34)(H,28,29,32)
InChIKeyOGPNPPJMANSNTH-UHFFFAOYSA-N
MW524.58 g/mol
LogP2.66
Rot. Bonds14

About 3-but-3-enoxy-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-formamidopropanamide

3-but-3-enoxy-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-formamidopropanamide (PubChem CID 169109211) has the molecular formula C24H25FN8O3S and a molecular weight of 524.58 g/mol. Its IUPAC name is 3-but-3-enoxy-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-formamidopropanamide.

Molecular Properties

Compound Name3-but-3-enoxy-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-formamidopropanamide
PubChem CID169109211
Molecular FormulaC24H25FN8O3S
Molecular Weight524.58 g/mol
Exact Mass524.18
IUPAC Name3-but-3-enoxy-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-formamidopropanamide
SMILESC=CCCOCC(NC=O)C(=O)NCCn1cnc2cnc(Nc3ncc(-c4ncccc4F)s3)cc21
InChIInChI=1S/C24H25FN8O3S/c1-2-3-9-36-13-18(31-15-34)23(35)27-7-8-33-14-30-17-11-28-21(10-19(17)33)32-24-29-12-20(37-24)22-16(25)5-4-6-26-22/h2,4-6,10-12,14-15,18H,1,3,7-9,13H2,(H,27,35)(H,31,34)(H,28,29,32)
InChIKeyOGPNPPJMANSNTH-UHFFFAOYSA-N
XLogP2.66
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enoxy-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-formamidopropanamide?
The IUPAC name of 3-but-3-enoxy-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-formamidopropanamide (CID 169109211) is 3-but-3-enoxy-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-formamidopropanamide.
What is the SMILES notation for 3-but-3-enoxy-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-formamidopropanamide?
The canonical SMILES for 3-but-3-enoxy-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-formamidopropanamide is C=CCCOCC(NC=O)C(=O)NCCn1cnc2cnc(Nc3ncc(-c4ncccc4F)s3)cc21.
What is the InChIKey of 3-but-3-enoxy-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-formamidopropanamide?
The InChIKey is OGPNPPJMANSNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O3S/c1-2-3-9-36-13-18(31-15-34)23(35)27-7-8-33-14-30-17-11-28-21(10-19(17)33)32-24-29-12-20(37-24)22-16(25)5-4-6-26-22/h2,4-6,10-12,14-15,18H,1,3,7-9,13H2,(H,27,35)(H,31,34)(H,28,29,32).
What are the key properties of 3-but-3-enoxy-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-formamidopropanamide?
3-but-3-enoxy-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-formamidopropanamide has a molecular weight of 524.58 g/mol, XLogP of 2.66, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enoxy-N-[2-[6-[[5-(3-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]imidazo[4,5-c]pyridin-1-yl]ethyl]-2-formamidopropanamide is sourced from PubChem (CID 169109211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).