N-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide

C32H39N5O2 — CID 121439081

IUPACN-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CC4)cc3)nn2)CC1
InChIInChI=1S/C32H39N5O2/c1-31(2,3)30(39)34-25-15-9-21(10-16-25)19-28(38)35-27-20-26(22-7-5-4-6-8-22)29(37-36-27)23-11-13-24(14-12-23)32(33)17-18-32/h4-8,11-14,20-21,25H,9-10,15-19,33H2,1-3H3,(H,34,39)(H,35,36,38)
InChIKeyBZZCKUZYFXODQC-UHFFFAOYSA-N
MW525.70 g/mol
LogP5.81
Rot. Bonds7

About N-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide

N-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide (PubChem CID 121439081) has the molecular formula C32H39N5O2 and a molecular weight of 525.70 g/mol. Its IUPAC name is N-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide
PubChem CID121439081
Molecular FormulaC32H39N5O2
Molecular Weight525.70 g/mol
Exact Mass525.31
IUPAC NameN-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CC4)cc3)nn2)CC1
InChIInChI=1S/C32H39N5O2/c1-31(2,3)30(39)34-25-15-9-21(10-16-25)19-28(38)35-27-20-26(22-7-5-4-6-8-22)29(37-36-27)23-11-13-24(14-12-23)32(33)17-18-32/h4-8,11-14,20-21,25H,9-10,15-19,33H2,1-3H3,(H,34,39)(H,35,36,38)
InChIKeyBZZCKUZYFXODQC-UHFFFAOYSA-N
XLogP5.81
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide (CID 121439081) is N-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CC4)cc3)nn2)CC1.
What is the InChIKey of N-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide?
The InChIKey is BZZCKUZYFXODQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O2/c1-31(2,3)30(39)34-25-15-9-21(10-16-25)19-28(38)35-27-20-26(22-7-5-4-6-8-22)29(37-36-27)23-11-13-24(14-12-23)32(33)17-18-32/h4-8,11-14,20-21,25H,9-10,15-19,33H2,1-3H3,(H,34,39)(H,35,36,38).
What are the key properties of N-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide?
N-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide has a molecular weight of 525.70 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 121439081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).