N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-fluoro-2-pyridinyl)amino]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide

C21H18ClFN6O5S — CID 172587783

About N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-fluoro-2-pyridinyl)amino]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide

N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-fluoro-2-pyridinyl)amino]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide (PubChem CID 172587783) has the molecular formula C21H18ClFN6O5S and a molecular weight of 520.93 g/mol. Its IUPAC name is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-fluoro-2-pyridinyl)amino]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-fluoro-2-pyridinyl)amino]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide
• PubChem CID: 172587783
• Molecular Formula: C21H18ClFN6O5S
• Molecular Weight: 520.93 g/mol
• Exact Mass: 520.07
• IUPAC Name: N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-fluoro-2-pyridinyl)amino]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide
• SMILES: COCCOc1c(Nc2ncccc2F)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O
• InChI: InChI=1S/C21H18ClFN6O5S/c1-29-7-5-11(22)15(29)19-27-28-21(35-19)26-18(30)14-10-13(25-17-12(23)4-3-6-24-17)16(20(31)34-14)33-9-8-32-2/h3-7,10H,8-9H2,1-2H3,(H,24,25)(H,26,28,30)
• InChIKey: RSPRCAPOUQXQSP-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 133.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.93
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-fluoro-2-pyridinyl)amino]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide?

The IUPAC name of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-fluoro-2-pyridinyl)amino]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide (CID 172587783) is N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-fluoro-2-pyridinyl)amino]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide.

What is the SMILES notation for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-fluoro-2-pyridinyl)amino]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide?

The canonical SMILES for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-fluoro-2-pyridinyl)amino]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide is COCCOc1c(Nc2ncccc2F)cc(C(=O)Nc2nnc(-c3c(Cl)ccn3C)s2)oc1=O.

What is the InChIKey of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-fluoro-2-pyridinyl)amino]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide?

The InChIKey is RSPRCAPOUQXQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O5S/c1-29-7-5-11(22)15(29)19-27-28-21(35-19)26-18(30)14-10-13(25-17-12(23)4-3-6-24-17)16(20(31)34-14)33-9-8-32-2/h3-7,10H,8-9H2,1-2H3,(H,24,25)(H,26,28,30).

What are the key properties of N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-fluoro-2-pyridinyl)amino]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide?

N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-fluoro-2-pyridinyl)amino]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide has a molecular weight of 520.93 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-chloro-1-methylpyrrol-2-yl)-1,3,4-thiadiazol-2-yl]-4-[(3-fluoro-2-pyridinyl)amino]-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide is sourced from PubChem (CID 172587783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).