6-(cyclopropanecarbonylamino)-4-[3-[4-[(2,2-difluorocyclopentyl)methyl-methylcarbamoyl]phenyl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide

C31H34F2N6O4 — CID 167486508

IUPAC6-(cyclopropanecarbonylamino)-4-[3-[4-[(2,2-difluorocyclopentyl)methyl-methylcarbamoyl]phenyl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide
SMILESCNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ccc(C(=O)N(C)CC3CCCC3(F)F)cc2)c1OC
InChIInChI=1S/C31H34F2N6O4/c1-34-29(41)26-24(16-25(37-38-26)36-28(40)19-11-12-19)35-23-8-4-7-22(27(23)43-3)18-9-13-20(14-10-18)30(42)39(2)17-21-6-5-15-31(21,32)33/h4,7-10,13-14,16,19,21H,5-6,11-12,15,17H2,1-3H3,(H,34,41)(H2,35,36,37,40)
InChIKeyKRLHZXJIXOQSBF-UHFFFAOYSA-N
MW592.65 g/mol
LogP5.11
Rot. Bonds10

About 6-(cyclopropanecarbonylamino)-4-[3-[4-[(2,2-difluorocyclopentyl)methyl-methylcarbamoyl]phenyl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide

6-(cyclopropanecarbonylamino)-4-[3-[4-[(2,2-difluorocyclopentyl)methyl-methylcarbamoyl]phenyl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide (PubChem CID 167486508) has the molecular formula C31H34F2N6O4 and a molecular weight of 592.65 g/mol. Its IUPAC name is 6-(cyclopropanecarbonylamino)-4-[3-[4-[(2,2-difluorocyclopentyl)methyl-methylcarbamoyl]phenyl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(cyclopropanecarbonylamino)-4-[3-[4-[(2,2-difluorocyclopentyl)methyl-methylcarbamoyl]phenyl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide
PubChem CID167486508
Molecular FormulaC31H34F2N6O4
Molecular Weight592.65 g/mol
Exact Mass592.26
IUPAC Name6-(cyclopropanecarbonylamino)-4-[3-[4-[(2,2-difluorocyclopentyl)methyl-methylcarbamoyl]phenyl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide
SMILESCNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ccc(C(=O)N(C)CC3CCCC3(F)F)cc2)c1OC
InChIInChI=1S/C31H34F2N6O4/c1-34-29(41)26-24(16-25(37-38-26)36-28(40)19-11-12-19)35-23-8-4-7-22(27(23)43-3)18-9-13-20(14-10-18)30(42)39(2)17-21-6-5-15-31(21,32)33/h4,7-10,13-14,16,19,21H,5-6,11-12,15,17H2,1-3H3,(H,34,41)(H2,35,36,37,40)
InChIKeyKRLHZXJIXOQSBF-UHFFFAOYSA-N
XLogP5.11
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.65
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[4-[[(Z)-3-amino-2-(methyliminomethyl)but-2-enyl]-methylcarbamoyl]phenyl]-2-(dimethylamino)anilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 167486144
6-(cyclopropanecarbonylamino)-4-[3-[5-(diethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028701
6-(cyclopropanecarbonylamino)-4-[3-[5-(2-fluoroethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide
CID 170318085
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-[4-(dimethylcarbamoyl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028726
4-[3-[[4-(cyclopentanecarbonylamino)phenyl]carbamoyl]-2-methoxyanilino]-6-(cyclopropanecarbonylamino)-N-methylpyridazine-3-carboxamide
CID 171347552
2-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]pyrimidine-5-carboxylic acid
CID 157028739
3-[3-[[6-(cyclopropanecarbonylamino)-3-(trideuteriomethylcarbamoyl)pyridazin-4-yl]amino]-2-methoxyphenyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
CID 166584992
6-(cyclopropanecarbonylamino)-4-[3-[5-(3-hydroxyoxolan-3-yl)pyrimidin-2-yl]-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157028759
6-(cyclopropanecarbonylamino)-4-[3-(6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)-2-methoxyanilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 157021020
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
CID 175742141
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]pyridazine-3-carboxamide
CID 170965480

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[4-[(2,2-difluorocyclopentyl)methyl-methylcarbamoyl]phenyl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide?
The IUPAC name of 6-(cyclopropanecarbonylamino)-4-[3-[4-[(2,2-difluorocyclopentyl)methyl-methylcarbamoyl]phenyl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide (CID 167486508) is 6-(cyclopropanecarbonylamino)-4-[3-[4-[(2,2-difluorocyclopentyl)methyl-methylcarbamoyl]phenyl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide.
What is the SMILES notation for 6-(cyclopropanecarbonylamino)-4-[3-[4-[(2,2-difluorocyclopentyl)methyl-methylcarbamoyl]phenyl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide?
The canonical SMILES for 6-(cyclopropanecarbonylamino)-4-[3-[4-[(2,2-difluorocyclopentyl)methyl-methylcarbamoyl]phenyl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide is CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ccc(C(=O)N(C)CC3CCCC3(F)F)cc2)c1OC.
What is the InChIKey of 6-(cyclopropanecarbonylamino)-4-[3-[4-[(2,2-difluorocyclopentyl)methyl-methylcarbamoyl]phenyl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide?
The InChIKey is KRLHZXJIXOQSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O4/c1-34-29(41)26-24(16-25(37-38-26)36-28(40)19-11-12-19)35-23-8-4-7-22(27(23)43-3)18-9-13-20(14-10-18)30(42)39(2)17-21-6-5-15-31(21,32)33/h4,7-10,13-14,16,19,21H,5-6,11-12,15,17H2,1-3H3,(H,34,41)(H2,35,36,37,40).
What are the key properties of 6-(cyclopropanecarbonylamino)-4-[3-[4-[(2,2-difluorocyclopentyl)methyl-methylcarbamoyl]phenyl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide?
6-(cyclopropanecarbonylamino)-4-[3-[4-[(2,2-difluorocyclopentyl)methyl-methylcarbamoyl]phenyl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide has a molecular weight of 592.65 g/mol, XLogP of 5.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropanecarbonylamino)-4-[3-[4-[(2,2-difluorocyclopentyl)methyl-methylcarbamoyl]phenyl]-2-methoxyanilino]-N-methylpyridazine-3-carboxamide is sourced from PubChem (CID 167486508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).