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

C31H37N5O2 — CID 121439169

IUPACN-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide
SMILESCC(C)(N)c1ccc(-c2nnc(NC(=O)CC3CCC(NC(=O)C4CC4)CC3)cc2-c2ccccc2)cc1
InChIInChI=1S/C31H37N5O2/c1-31(2,32)24-14-12-22(13-15-24)29-26(21-6-4-3-5-7-21)19-27(35-36-29)34-28(37)18-20-8-16-25(17-9-20)33-30(38)23-10-11-23/h3-7,12-15,19-20,23,25H,8-11,16-18,32H2,1-2H3,(H,33,38)(H,34,35,37)
InChIKeyJWHJUPNXDDNLNW-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.42
Rot. Bonds8

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

N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide (PubChem CID 121439169) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide
PubChem CID121439169
Molecular FormulaC31H37N5O2
Molecular Weight511.67 g/mol
Exact Mass511.29
IUPAC NameN-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide
SMILESCC(C)(N)c1ccc(-c2nnc(NC(=O)CC3CCC(NC(=O)C4CC4)CC3)cc2-c2ccccc2)cc1
InChIInChI=1S/C31H37N5O2/c1-31(2,32)24-14-12-22(13-15-24)29-26(21-6-4-3-5-7-21)19-27(35-36-29)34-28(37)18-20-8-16-25(17-9-20)33-30(38)23-10-11-23/h3-7,12-15,19-20,23,25H,8-11,16-18,32H2,1-2H3,(H,33,38)(H,34,35,37)
InChIKeyJWHJUPNXDDNLNW-UHFFFAOYSA-N
XLogP5.42
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.42
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-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide (CID 121439169) is N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide is CC(C)(N)c1ccc(-c2nnc(NC(=O)CC3CCC(NC(=O)C4CC4)CC3)cc2-c2ccccc2)cc1.
What is the InChIKey of N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide?
The InChIKey is JWHJUPNXDDNLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-31(2,32)24-14-12-22(13-15-24)29-26(21-6-4-3-5-7-21)19-27(35-36-29)34-28(37)18-20-8-16-25(17-9-20)33-30(38)23-10-11-23/h3-7,12-15,19-20,23,25H,8-11,16-18,32H2,1-2H3,(H,33,38)(H,34,35,37).
What are the key properties of N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide?
N-[4-[2-[[6-[4-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide has a molecular weight of 511.67 g/mol, XLogP of 5.42, 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-(2-aminopropan-2-yl)phenyl]-5-phenylpyridazin-3-yl]amino]-2-oxoethyl]cyclohexyl]cyclopropanecarboxamide is sourced from PubChem (CID 121439169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).