N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide

C33H41N5O2 — CID 134222670

IUPACN-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
SMILESCCC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CC(C)C4)cc3)nn2)CC1
InChIInChI=1S/C33H41N5O2/c1-4-31(40)38(3)27-16-10-23(11-17-27)18-30(39)35-29-19-28(24-8-6-5-7-9-24)32(37-36-29)25-12-14-26(15-13-25)33(34)20-22(2)21-33/h5-9,12-15,19,22-23,27H,4,10-11,16-18,20-21,34H2,1-3H3,(H,35,36,39)
InChIKeyJJZJRGCIXVSTHU-UHFFFAOYSA-N
MW539.72 g/mol
LogP6.15
Rot. Bonds8

About N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide

N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide (PubChem CID 134222670) has the molecular formula C33H41N5O2 and a molecular weight of 539.72 g/mol. Its IUPAC name is N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
PubChem CID134222670
Molecular FormulaC33H41N5O2
Molecular Weight539.72 g/mol
Exact Mass539.33
IUPAC NameN-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
SMILESCCC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CC(C)C4)cc3)nn2)CC1
InChIInChI=1S/C33H41N5O2/c1-4-31(40)38(3)27-16-10-23(11-17-27)18-30(39)35-29-19-28(24-8-6-5-7-9-24)32(37-36-29)25-12-14-26(15-13-25)33(34)20-22(2)21-33/h5-9,12-15,19,22-23,27H,4,10-11,16-18,20-21,34H2,1-3H3,(H,35,36,39)
InChIKeyJJZJRGCIXVSTHU-UHFFFAOYSA-N
XLogP6.15
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide?
The IUPAC name of N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide (CID 134222670) is N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide.
What is the SMILES notation for N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide?
The canonical SMILES for N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide is CCC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CC(C)C4)cc3)nn2)CC1.
What is the InChIKey of N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide?
The InChIKey is JJZJRGCIXVSTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O2/c1-4-31(40)38(3)27-16-10-23(11-17-27)18-30(39)35-29-19-28(24-8-6-5-7-9-24)32(37-36-29)25-12-14-26(15-13-25)33(34)20-22(2)21-33/h5-9,12-15,19,22-23,27H,4,10-11,16-18,20-21,34H2,1-3H3,(H,35,36,39).
What are the key properties of N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide?
N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide has a molecular weight of 539.72 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[6-[4-(1-amino-3-methylcyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide is sourced from PubChem (CID 134222670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).