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

C31H37N5O2 — CID 121439153

IUPACN-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
SMILESCCC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CC4)cc3)nn2)CC1
InChIInChI=1S/C31H37N5O2/c1-3-29(38)36(2)25-15-9-21(10-16-25)19-28(37)33-27-20-26(22-7-5-4-6-8-22)30(35-34-27)23-11-13-24(14-12-23)31(32)17-18-31/h4-8,11-14,20-21,25H,3,9-10,15-19,32H2,1-2H3,(H,33,34,37)
InChIKeyKAWJLXFFAFWPCQ-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.51
Rot. Bonds8

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

N-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide (PubChem CID 121439153) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
PubChem CID121439153
Molecular FormulaC31H37N5O2
Molecular Weight511.67 g/mol
Exact Mass511.29
IUPAC NameN-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide
SMILESCCC(=O)N(C)C1CCC(CC(=O)Nc2cc(-c3ccccc3)c(-c3ccc(C4(N)CC4)cc3)nn2)CC1
InChIInChI=1S/C31H37N5O2/c1-3-29(38)36(2)25-15-9-21(10-16-25)19-28(37)33-27-20-26(22-7-5-4-6-8-22)30(35-34-27)23-11-13-24(14-12-23)31(32)17-18-31/h4-8,11-14,20-21,25H,3,9-10,15-19,32H2,1-2H3,(H,33,34,37)
InChIKeyKAWJLXFFAFWPCQ-UHFFFAOYSA-N
XLogP5.51
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.51
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-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide?
The IUPAC name of N-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide (CID 121439153) is N-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide.
What is the SMILES notation for N-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide?
The canonical SMILES for N-[4-[2-[[6-[4-(1-aminocyclopropyl)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)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]-N-methylpropanamide?
The InChIKey is KAWJLXFFAFWPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-3-29(38)36(2)25-15-9-21(10-16-25)19-28(37)33-27-20-26(22-7-5-4-6-8-22)30(35-34-27)23-11-13-24(14-12-23)31(32)17-18-31/h4-8,11-14,20-21,25H,3,9-10,15-19,32H2,1-2H3,(H,33,34,37).
What are the key properties of N-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide?
N-[4-[2-[[6-[4-(1-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide has a molecular weight of 511.67 g/mol, XLogP of 5.51, 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-aminocyclopropyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]-N-methylpropanamide is sourced from PubChem (CID 121439153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).