N-[4-methyl-3-[2-[2-[(1-methylcyclobutanecarbonyl)amino]-4-pyridinyl]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide

C29H25F3N6O2 — CID 176572492

IUPACN-[4-methyl-3-[2-[2-[(1-methylcyclobutanecarbonyl)amino]-4-pyridinyl]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)cnn2)cc1-c1ccnc(-c2ccnc(NC(=O)C3(C)CCC3)c2)c1
InChIInChI=1S/C29H25F3N6O2/c1-17-4-5-21(36-26(39)24-14-20(16-35-38-24)29(30,31)32)15-22(17)18-6-10-33-23(12-18)19-7-11-34-25(13-19)37-27(40)28(2)8-3-9-28/h4-7,10-16H,3,8-9H2,1-2H3,(H,36,39)(H,34,37,40)
InChIKeyZXYANXSLYSJXRA-UHFFFAOYSA-N
MW546.55 g/mol
LogP6.31
Rot. Bonds6

About N-[4-methyl-3-[2-[2-[(1-methylcyclobutanecarbonyl)amino]-4-pyridinyl]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide

N-[4-methyl-3-[2-[2-[(1-methylcyclobutanecarbonyl)amino]-4-pyridinyl]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide (PubChem CID 176572492) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is N-[4-methyl-3-[2-[2-[(1-methylcyclobutanecarbonyl)amino]-4-pyridinyl]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-[2-[(1-methylcyclobutanecarbonyl)amino]-4-pyridinyl]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
PubChem CID176572492
Molecular FormulaC29H25F3N6O2
Molecular Weight546.55 g/mol
Exact Mass546.20
IUPAC NameN-[4-methyl-3-[2-[2-[(1-methylcyclobutanecarbonyl)amino]-4-pyridinyl]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)cnn2)cc1-c1ccnc(-c2ccnc(NC(=O)C3(C)CCC3)c2)c1
InChIInChI=1S/C29H25F3N6O2/c1-17-4-5-21(36-26(39)24-14-20(16-35-38-24)29(30,31)32)15-22(17)18-6-10-33-23(12-18)19-7-11-34-25(13-19)37-27(40)28(2)8-3-9-28/h4-7,10-16H,3,8-9H2,1-2H3,(H,36,39)(H,34,37,40)
InChIKeyZXYANXSLYSJXRA-UHFFFAOYSA-N
XLogP6.31
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-5-cyclopropylpyridazine-3-carboxamide
CID 176572347
N-[3-[3-amino-5-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176565448
N-[3-[2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 176572432
N-[4-methyl-3-(5-morpholin-4-yl-3-pyridinyl)phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176803173
N-[4-methyl-3-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176803184
N-[3-[2-[(1Z,3E)-1-amino-5-methyl-6-(methylamino)-6-oxohexa-1,3-dien-3-yl]-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176565437
4-[4-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 168930703
N-[3-[5-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide
CID 176572342
N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide
CID 176803148
2-(2-cyanopropan-2-yl)-N-[3-[2-[2-(2,2-dimethylpropanoylamino)-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 168930406
N-[3-(7-amino-8-chloro-1,6-naphthyridin-3-yl)-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 171520632
N-[3-[2-(2-acetamido-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 176572506

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-[2-[(1-methylcyclobutanecarbonyl)amino]-4-pyridinyl]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide?
The IUPAC name of N-[4-methyl-3-[2-[2-[(1-methylcyclobutanecarbonyl)amino]-4-pyridinyl]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide (CID 176572492) is N-[4-methyl-3-[2-[2-[(1-methylcyclobutanecarbonyl)amino]-4-pyridinyl]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[2-[2-[(1-methylcyclobutanecarbonyl)amino]-4-pyridinyl]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide?
The canonical SMILES for N-[4-methyl-3-[2-[2-[(1-methylcyclobutanecarbonyl)amino]-4-pyridinyl]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)cnn2)cc1-c1ccnc(-c2ccnc(NC(=O)C3(C)CCC3)c2)c1.
What is the InChIKey of N-[4-methyl-3-[2-[2-[(1-methylcyclobutanecarbonyl)amino]-4-pyridinyl]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide?
The InChIKey is ZXYANXSLYSJXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2/c1-17-4-5-21(36-26(39)24-14-20(16-35-38-24)29(30,31)32)15-22(17)18-6-10-33-23(12-18)19-7-11-34-25(13-19)37-27(40)28(2)8-3-9-28/h4-7,10-16H,3,8-9H2,1-2H3,(H,36,39)(H,34,37,40).
What are the key properties of N-[4-methyl-3-[2-[2-[(1-methylcyclobutanecarbonyl)amino]-4-pyridinyl]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide?
N-[4-methyl-3-[2-[2-[(1-methylcyclobutanecarbonyl)amino]-4-pyridinyl]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide has a molecular weight of 546.55 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-[2-[(1-methylcyclobutanecarbonyl)amino]-4-pyridinyl]-4-pyridinyl]phenyl]-5-(trifluoromethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 176572492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).