4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxamide

C25H27FN6OS — CID 24987408

IUPAC4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxamide
SMILESCC(C)N1CCN(c2ccc(Nc3ccc(-c4csc(C(N)=O)c4)n4ccnc34)cc2F)CC1
InChIInChI=1S/C25H27FN6OS/c1-16(2)30-9-11-31(12-10-30)22-5-3-18(14-19(22)26)29-20-4-6-21(32-8-7-28-25(20)32)17-13-23(24(27)33)34-15-17/h3-8,13-16,29H,9-12H2,1-2H3,(H2,27,33)
InChIKeyAUWFIDIXYUEHHB-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.57
Rot. Bonds6

About 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxamide

4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxamide (PubChem CID 24987408) has the molecular formula C25H27FN6OS and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxamide
PubChem CID24987408
Molecular FormulaC25H27FN6OS
Molecular Weight478.60 g/mol
Exact Mass478.20
IUPAC Name4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxamide
SMILESCC(C)N1CCN(c2ccc(Nc3ccc(-c4csc(C(N)=O)c4)n4ccnc34)cc2F)CC1
InChIInChI=1S/C25H27FN6OS/c1-16(2)30-9-11-31(12-10-30)22-5-3-18(14-19(22)26)29-20-4-6-21(32-8-7-28-25(20)32)17-13-23(24(27)33)34-15-17/h3-8,13-16,29H,9-12H2,1-2H3,(H2,27,33)
InChIKeyAUWFIDIXYUEHHB-UHFFFAOYSA-N
XLogP4.57
TPSA78.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxamide?
The IUPAC name of 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxamide (CID 24987408) is 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxamide is CC(C)N1CCN(c2ccc(Nc3ccc(-c4csc(C(N)=O)c4)n4ccnc34)cc2F)CC1.
What is the InChIKey of 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxamide?
The InChIKey is AUWFIDIXYUEHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6OS/c1-16(2)30-9-11-31(12-10-30)22-5-3-18(14-19(22)26)29-20-4-6-21(32-8-7-28-25(20)32)17-13-23(24(27)33)34-15-17/h3-8,13-16,29H,9-12H2,1-2H3,(H2,27,33).
What are the key properties of 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxamide?
4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 24987408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).