tert-butyl 4-[3-[3-[[6-(cyclopropanecarbonylamino)-3-formylpyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]butanoate

C26H31N7O5 — CID 175512479

IUPACtert-butyl 4-[3-[3-[[6-(cyclopropanecarbonylamino)-3-formylpyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]butanoate
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)nnc2C=O)cccc1-c1ncn(CCCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C26H31N7O5/c1-26(2,3)38-22(35)9-6-12-33-15-27-24(32-33)17-7-5-8-18(23(17)37-4)28-19-13-21(31-30-20(19)14-34)29-25(36)16-10-11-16/h5,7-8,13-16H,6,9-12H2,1-4H3,(H2,28,29,31,36)
InChIKeyJWONJZHPHQUQBZ-UHFFFAOYSA-N
MW521.58 g/mol
LogP3.77
Rot. Bonds11

About tert-butyl 4-[3-[3-[[6-(cyclopropanecarbonylamino)-3-formylpyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]butanoate

tert-butyl 4-[3-[3-[[6-(cyclopropanecarbonylamino)-3-formylpyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]butanoate (PubChem CID 175512479) has the molecular formula C26H31N7O5 and a molecular weight of 521.58 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-[[6-(cyclopropanecarbonylamino)-3-formylpyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-[[6-(cyclopropanecarbonylamino)-3-formylpyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]butanoate
PubChem CID175512479
Molecular FormulaC26H31N7O5
Molecular Weight521.58 g/mol
Exact Mass521.24
IUPAC Nametert-butyl 4-[3-[3-[[6-(cyclopropanecarbonylamino)-3-formylpyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]butanoate
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)nnc2C=O)cccc1-c1ncn(CCCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C26H31N7O5/c1-26(2,3)38-22(35)9-6-12-33-15-27-24(32-33)17-7-5-8-18(23(17)37-4)28-19-13-21(31-30-20(19)14-34)29-25(36)16-10-11-16/h5,7-8,13-16H,6,9-12H2,1-4H3,(H2,28,29,31,36)
InChIKeyJWONJZHPHQUQBZ-UHFFFAOYSA-N
XLogP3.77
TPSA150.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[6-[(2-methylpropan-2-yl)oxy]-3-oxohexyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid;zinc
CID 175512483
6-chloro-4-[2-methoxy-3-[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid
CID 170439720
4-[3-[1-(2-aminoethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 170928308
6-(cyclopropanecarbonylamino)-4-[3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]pyridazine-3-carboxylic acid
CID 175512496
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridazine-3-carboxamide
CID 90142086
methyl 3-[[6-(cyclopropanecarbonylamino)-3-formylpyridazin-4-yl]amino]-2-methoxybenzoate;N-methylmethanamine
CID 167486568
N-[5-[3-(5-fluoro-6-methyl-3-pyridinyl)-2-methoxyanilino]-6-formylpyridazin-3-yl]cyclopropanecarboxamide
CID 167486253
4-[3-[1-(1-bicyclo[1.1.1]pentanylmethyl)-1,2,4-triazol-3-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157021030
N-[5-(2-amino-1,1-difluoroethyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide
CID 166858310
CID 174037330
CID 174037330
N-[5-(2-fluorocyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]cyclopropanecarboxamide
CID 155279406
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-prop-2-ynyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-3-carboxamide
CID 157020994

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-[[6-(cyclopropanecarbonylamino)-3-formylpyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]butanoate?
The IUPAC name of tert-butyl 4-[3-[3-[[6-(cyclopropanecarbonylamino)-3-formylpyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]butanoate (CID 175512479) is tert-butyl 4-[3-[3-[[6-(cyclopropanecarbonylamino)-3-formylpyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]butanoate.
What is the SMILES notation for tert-butyl 4-[3-[3-[[6-(cyclopropanecarbonylamino)-3-formylpyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]butanoate?
The canonical SMILES for tert-butyl 4-[3-[3-[[6-(cyclopropanecarbonylamino)-3-formylpyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]butanoate is COc1c(Nc2cc(NC(=O)C3CC3)nnc2C=O)cccc1-c1ncn(CCCC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 4-[3-[3-[[6-(cyclopropanecarbonylamino)-3-formylpyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]butanoate?
The InChIKey is JWONJZHPHQUQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O5/c1-26(2,3)38-22(35)9-6-12-33-15-27-24(32-33)17-7-5-8-18(23(17)37-4)28-19-13-21(31-30-20(19)14-34)29-25(36)16-10-11-16/h5,7-8,13-16H,6,9-12H2,1-4H3,(H2,28,29,31,36).
What are the key properties of tert-butyl 4-[3-[3-[[6-(cyclopropanecarbonylamino)-3-formylpyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]butanoate?
tert-butyl 4-[3-[3-[[6-(cyclopropanecarbonylamino)-3-formylpyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]butanoate has a molecular weight of 521.58 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[3-[[6-(cyclopropanecarbonylamino)-3-formylpyridazin-4-yl]amino]-2-methoxyphenyl]-1,2,4-triazol-1-yl]butanoate is sourced from PubChem (CID 175512479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).