1-[2-[cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide

C22H22FN5O4 — CID 130299508

IUPAC1-[2-[cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCOc1cccc(NC(=O)CN(C(=O)Cn2nc(C(N)=O)c3ccccc32)C2CC2)c1F
InChIInChI=1S/C22H22FN5O4/c1-32-17-8-4-6-15(20(17)23)25-18(29)11-27(13-9-10-13)19(30)12-28-16-7-3-2-5-14(16)21(26-28)22(24)31/h2-8,13H,9-12H2,1H3,(H2,24,31)(H,25,29)
InChIKeyMVOYYSKQLUMTHS-UHFFFAOYSA-N
MW439.45 g/mol
LogP1.91
Rot. Bonds8

About 1-[2-[cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide

1-[2-[cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299508) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is 1-[2-[cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299508
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Name1-[2-[cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESCOc1cccc(NC(=O)CN(C(=O)Cn2nc(C(N)=O)c3ccccc32)C2CC2)c1F
InChIInChI=1S/C22H22FN5O4/c1-32-17-8-4-6-15(20(17)23)25-18(29)11-27(13-9-10-13)19(30)12-28-16-7-3-2-5-14(16)21(26-28)22(24)31/h2-8,13H,9-12H2,1H3,(H2,24,31)(H,25,29)
InChIKeyMVOYYSKQLUMTHS-UHFFFAOYSA-N
XLogP1.91
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299508) is 1-[2-[cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide is COc1cccc(NC(=O)CN(C(=O)Cn2nc(C(N)=O)c3ccccc32)C2CC2)c1F.
What is the InChIKey of 1-[2-[cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is MVOYYSKQLUMTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-32-17-8-4-6-15(20(17)23)25-18(29)11-27(13-9-10-13)19(30)12-28-16-7-3-2-5-14(16)21(26-28)22(24)31/h2-8,13H,9-12H2,1H3,(H2,24,31)(H,25,29).
What are the key properties of 1-[2-[cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl-[2-(2-fluoro-3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).