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

C32H37N5O2 — CID 121438997

IUPACN-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide
SMILESNC1(c2ccc(-c3nnc(NC(=O)CC4CCC(NC(=O)C5CC5)CC4)cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C32H37N5O2/c33-32(17-4-18-32)25-13-11-23(12-14-25)30-27(22-5-2-1-3-6-22)20-28(36-37-30)35-29(38)19-21-7-15-26(16-8-21)34-31(39)24-9-10-24/h1-3,5-6,11-14,20-21,24,26H,4,7-10,15-19,33H2,(H,34,39)(H,35,36,38)
InChIKeyPAFRDBSSEXZTDV-UHFFFAOYSA-N
MW523.68 g/mol
LogP5.56
Rot. Bonds8

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

N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide (PubChem CID 121438997) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide
PubChem CID121438997
Molecular FormulaC32H37N5O2
Molecular Weight523.68 g/mol
Exact Mass523.29
IUPAC NameN-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide
SMILESNC1(c2ccc(-c3nnc(NC(=O)CC4CCC(NC(=O)C5CC5)CC4)cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C32H37N5O2/c33-32(17-4-18-32)25-13-11-23(12-14-25)30-27(22-5-2-1-3-6-22)20-28(36-37-30)35-29(38)19-21-7-15-26(16-8-21)34-31(39)24-9-10-24/h1-3,5-6,11-14,20-21,24,26H,4,7-10,15-19,33H2,(H,34,39)(H,35,36,38)
InChIKeyPAFRDBSSEXZTDV-UHFFFAOYSA-N
XLogP5.56
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 55.56
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-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide (CID 121438997) is N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide is NC1(c2ccc(-c3nnc(NC(=O)CC4CCC(NC(=O)C5CC5)CC4)cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide?
The InChIKey is PAFRDBSSEXZTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O2/c33-32(17-4-18-32)25-13-11-23(12-14-25)30-27(22-5-2-1-3-6-22)20-28(36-37-30)35-29(38)19-21-7-15-26(16-8-21)34-31(39)24-9-10-24/h1-3,5-6,11-14,20-21,24,26H,4,7-10,15-19,33H2,(H,34,39)(H,35,36,38).
What are the key properties of N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide?
N-[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide has a molecular weight of 523.68 g/mol, XLogP of 5.56, 8 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-aminocyclobutyl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide is sourced from PubChem (CID 121438997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).