4-[5-(2-chloroanilino)indazol-1-yl]-N-[1-(trideuteriomethyl)pyrrolidin-3-yl]thiophene-2-carboxamide

C23H22ClN5OS — CID 166011989

IUPAC4-[5-(2-chloroanilino)indazol-1-yl]-N-[1-(trideuteriomethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
SMILES[2H]C([2H])([2H])N1CCC(NC(=O)c2cc(-n3ncc4cc(Nc5ccccc5Cl)ccc43)cs2)C1
InChIInChI=1S/C23H22ClN5OS/c1-28-9-8-17(13-28)27-23(30)22-11-18(14-31-22)29-21-7-6-16(10-15(21)12-25-29)26-20-5-3-2-4-19(20)24/h2-7,10-12,14,17,26H,8-9,13H2,1H3,(H,27,30)/i1D3
InChIKeyOTFWOWGRYVMGKI-FIBGUPNXSA-N
MW455.00 g/mol
LogP4.92
Rot. Bonds6

About 4-[5-(2-chloroanilino)indazol-1-yl]-N-[1-(trideuteriomethyl)pyrrolidin-3-yl]thiophene-2-carboxamide

4-[5-(2-chloroanilino)indazol-1-yl]-N-[1-(trideuteriomethyl)pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 166011989) has the molecular formula C23H22ClN5OS and a molecular weight of 455.00 g/mol. Its IUPAC name is 4-[5-(2-chloroanilino)indazol-1-yl]-N-[1-(trideuteriomethyl)pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[5-(2-chloroanilino)indazol-1-yl]-N-[1-(trideuteriomethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID166011989
Molecular FormulaC23H22ClN5OS
Molecular Weight455.00 g/mol
Exact Mass454.14
IUPAC Name4-[5-(2-chloroanilino)indazol-1-yl]-N-[1-(trideuteriomethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
SMILES[2H]C([2H])([2H])N1CCC(NC(=O)c2cc(-n3ncc4cc(Nc5ccccc5Cl)ccc43)cs2)C1
InChIInChI=1S/C23H22ClN5OS/c1-28-9-8-17(13-28)27-23(30)22-11-18(14-31-22)29-21-7-6-16(10-15(21)12-25-29)26-20-5-3-2-4-19(20)24/h2-7,10-12,14,17,26H,8-9,13H2,1H3,(H,27,30)/i1D3
InChIKeyOTFWOWGRYVMGKI-FIBGUPNXSA-N
XLogP4.92
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.00
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[5-(2-chloroanilino)indazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117076290
6-[5-(2-chloroanilino)indazol-1-yl]-N-cyclopropylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117075598
6-[5-(2-chloroanilino)indazol-1-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-3-carboxamide
CID 117075597
3-[5-(2-chloroanilino)indazol-1-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 71602771
6-[5-(2-chloroanilino)indazol-1-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117075645
4-[5-(2,6-dichloroanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 71602865
N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
CID 59568965
6-(2-chloroanilino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide
CID 109361076
N-[1-[4-[[4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]amino]phenyl]indazol-5-yl]thiophene-2-carboxamide
CID 67113207
N-(2-chlorophenyl)-1-methylpyrrolidin-3-amine
CID 62975578
3-chloro-2-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide
CID 96583038
N-[4-[5-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide
CID 67113281

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chloroanilino)indazol-1-yl]-N-[1-(trideuteriomethyl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 4-[5-(2-chloroanilino)indazol-1-yl]-N-[1-(trideuteriomethyl)pyrrolidin-3-yl]thiophene-2-carboxamide (CID 166011989) is 4-[5-(2-chloroanilino)indazol-1-yl]-N-[1-(trideuteriomethyl)pyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[5-(2-chloroanilino)indazol-1-yl]-N-[1-(trideuteriomethyl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-[5-(2-chloroanilino)indazol-1-yl]-N-[1-(trideuteriomethyl)pyrrolidin-3-yl]thiophene-2-carboxamide is [2H]C([2H])([2H])N1CCC(NC(=O)c2cc(-n3ncc4cc(Nc5ccccc5Cl)ccc43)cs2)C1.
What is the InChIKey of 4-[5-(2-chloroanilino)indazol-1-yl]-N-[1-(trideuteriomethyl)pyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is OTFWOWGRYVMGKI-FIBGUPNXSA-N. The full InChI is InChI=1S/C23H22ClN5OS/c1-28-9-8-17(13-28)27-23(30)22-11-18(14-31-22)29-21-7-6-16(10-15(21)12-25-29)26-20-5-3-2-4-19(20)24/h2-7,10-12,14,17,26H,8-9,13H2,1H3,(H,27,30)/i1D3.
What are the key properties of 4-[5-(2-chloroanilino)indazol-1-yl]-N-[1-(trideuteriomethyl)pyrrolidin-3-yl]thiophene-2-carboxamide?
4-[5-(2-chloroanilino)indazol-1-yl]-N-[1-(trideuteriomethyl)pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 455.00 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chloroanilino)indazol-1-yl]-N-[1-(trideuteriomethyl)pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 166011989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).