6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-4-iodooxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide

C23H24IN7O4 — CID 174202291

IUPAC6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-4-iodooxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)nnc2C(N)=O)cccc1-c1cnn([C@H]2COCC2I)c1
InChIInChI=1S/C23H24IN7O4/c1-34-21-14(13-8-26-31(9-13)18-11-35-10-15(18)24)3-2-4-16(21)27-17-7-19(28-23(33)12-5-6-12)29-30-20(17)22(25)32/h2-4,7-9,12,15,18H,5-6,10-11H2,1H3,(H2,25,32)(H2,27,28,29,33)/t15?,18-/m0/s1
InChIKeyURQBBZCAHFJFDC-PKHIMPSTSA-N
MW589.39 g/mol
LogP2.91
Rot. Bonds8

About 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-4-iodooxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-4-iodooxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide (PubChem CID 174202291) has the molecular formula C23H24IN7O4 and a molecular weight of 589.39 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-4-iodooxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-4-iodooxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide
PubChem CID174202291
Molecular FormulaC23H24IN7O4
Molecular Weight589.39 g/mol
Exact Mass589.09
IUPAC Name6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-4-iodooxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide
SMILESCOc1c(Nc2cc(NC(=O)C3CC3)nnc2C(N)=O)cccc1-c1cnn([C@H]2COCC2I)c1
InChIInChI=1S/C23H24IN7O4/c1-34-21-14(13-8-26-31(9-13)18-11-35-10-15(18)24)3-2-4-16(21)27-17-7-19(28-23(33)12-5-6-12)29-30-20(17)22(25)32/h2-4,7-9,12,15,18H,5-6,10-11H2,1H3,(H2,25,32)(H2,27,28,29,33)/t15?,18-/m0/s1
InChIKeyURQBBZCAHFJFDC-PKHIMPSTSA-N
XLogP2.91
TPSA146.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.39
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[4-(trideuteriomethoxy)oxolan-3-yl]pyrazol-4-yl]anilino]pyridazine-3-carboxamide
CID 170966015
6-(cyclopropanecarbonylamino)-4-[3-(1-cyclopropylpyrazol-4-yl)-2-methoxyanilino]pyridazine-3-carboxamide
CID 170965465
6-(cyclopropanecarbonylamino)-4-[3-[1-[(1R,2R)-2-(difluoromethoxy)cyclopentyl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide
CID 170965686
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[(7S)-4-oxaspiro[2.4]heptan-7-yl]pyrazol-4-yl]anilino]pyridazine-3-carboxamide
CID 170965525
6-(cyclopropanecarbonylamino)-4-[3-[1-[(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide
CID 170965893
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[(4R)-5-oxaspiro[3.5]nonan-3-yl]pyrazol-4-yl]anilino]pyridazine-3-carboxamide
CID 174199427
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-(4-methoxyoxolan-3-yl)pyrazol-3-yl]anilino]pyridazine-3-carboxamide
CID 170965928
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazol-3-yl]anilino]pyridazine-3-carboxamide
CID 170965870
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[1-(oxan-4-yl)pyrazol-4-yl]anilino]pyridine-3-carboxamide
CID 170965738
6-(cyclopropanecarbonylamino)-4-[3-[1-[(1S,2S)-2-fluorocyclopentyl]pyrazol-4-yl]-2-methoxyanilino]pyridine-3-carboxamide
CID 170966064
4-[3-[3-cyano-1-(oxolan-3-yl)pyrazol-4-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)pyridazine-3-carboxamide
CID 174209246
4-[3-[3-cyano-1-[(3R)-oxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)pyridazine-3-carboxamide
CID 170965623

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-4-iodooxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide?
The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-4-iodooxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide (CID 174202291) is 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-4-iodooxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide.
What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-4-iodooxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide?
The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-4-iodooxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide is COc1c(Nc2cc(NC(=O)C3CC3)nnc2C(N)=O)cccc1-c1cnn([C@H]2COCC2I)c1.
What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-4-iodooxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide?
The InChIKey is URQBBZCAHFJFDC-PKHIMPSTSA-N. The full InChI is InChI=1S/C23H24IN7O4/c1-34-21-14(13-8-26-31(9-13)18-11-35-10-15(18)24)3-2-4-16(21)27-17-7-19(28-23(33)12-5-6-12)29-30-20(17)22(25)32/h2-4,7-9,12,15,18H,5-6,10-11H2,1H3,(H2,25,32)(H2,27,28,29,33)/t15?,18-/m0/s1.
What are the key properties of 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-4-iodooxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide?
6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-4-iodooxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide has a molecular weight of 589.39 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropanecarbonylamino)-4-[3-[1-[(3S)-4-iodooxolan-3-yl]pyrazol-4-yl]-2-methoxyanilino]pyridazine-3-carboxamide is sourced from PubChem (CID 174202291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).