3-cyclopentyl-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-2-[4-(2-fluoro-5-methylphenoxy)-6-oxopyridazin-1-yl]propanamide

C28H34FN5O5 — CID 68990492

IUPAC3-cyclopentyl-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-2-[4-(2-fluoro-5-methylphenoxy)-6-oxopyridazin-1-yl]propanamide
SMILESCc1ccc(F)c(Oc2cnn(C(CC3CCCC3)C(=O)Nc3ccn(CC4COC(C)(C)O4)n3)c(=O)c2)c1
InChIInChI=1S/C28H34FN5O5/c1-18-8-9-22(29)24(12-18)38-20-14-26(35)34(30-15-20)23(13-19-6-4-5-7-19)27(36)31-25-10-11-33(32-25)16-21-17-37-28(2,3)39-21/h8-12,14-15,19,21,23H,4-7,13,16-17H2,1-3H3,(H,31,32,36)
InChIKeyYORYCQSEXDKKKN-UHFFFAOYSA-N
MW539.61 g/mol
LogP4.59
Rot. Bonds9

About 3-cyclopentyl-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-2-[4-(2-fluoro-5-methylphenoxy)-6-oxopyridazin-1-yl]propanamide

3-cyclopentyl-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-2-[4-(2-fluoro-5-methylphenoxy)-6-oxopyridazin-1-yl]propanamide (PubChem CID 68990492) has the molecular formula C28H34FN5O5 and a molecular weight of 539.61 g/mol. Its IUPAC name is 3-cyclopentyl-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-2-[4-(2-fluoro-5-methylphenoxy)-6-oxopyridazin-1-yl]propanamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-2-[4-(2-fluoro-5-methylphenoxy)-6-oxopyridazin-1-yl]propanamide
PubChem CID68990492
Molecular FormulaC28H34FN5O5
Molecular Weight539.61 g/mol
Exact Mass539.25
IUPAC Name3-cyclopentyl-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-2-[4-(2-fluoro-5-methylphenoxy)-6-oxopyridazin-1-yl]propanamide
SMILESCc1ccc(F)c(Oc2cnn(C(CC3CCCC3)C(=O)Nc3ccn(CC4COC(C)(C)O4)n3)c(=O)c2)c1
InChIInChI=1S/C28H34FN5O5/c1-18-8-9-22(29)24(12-18)38-20-14-26(35)34(30-15-20)23(13-19-6-4-5-7-19)27(36)31-25-10-11-33(32-25)16-21-17-37-28(2,3)39-21/h8-12,14-15,19,21,23H,4-7,13,16-17H2,1-3H3,(H,31,32,36)
InChIKeyYORYCQSEXDKKKN-UHFFFAOYSA-N
XLogP4.59
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-2-[4-(2-fluoro-5-methylphenoxy)-6-oxopyridazin-1-yl]propanamide?
The IUPAC name of 3-cyclopentyl-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-2-[4-(2-fluoro-5-methylphenoxy)-6-oxopyridazin-1-yl]propanamide (CID 68990492) is 3-cyclopentyl-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-2-[4-(2-fluoro-5-methylphenoxy)-6-oxopyridazin-1-yl]propanamide.
What is the SMILES notation for 3-cyclopentyl-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-2-[4-(2-fluoro-5-methylphenoxy)-6-oxopyridazin-1-yl]propanamide?
The canonical SMILES for 3-cyclopentyl-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-2-[4-(2-fluoro-5-methylphenoxy)-6-oxopyridazin-1-yl]propanamide is Cc1ccc(F)c(Oc2cnn(C(CC3CCCC3)C(=O)Nc3ccn(CC4COC(C)(C)O4)n3)c(=O)c2)c1.
What is the InChIKey of 3-cyclopentyl-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-2-[4-(2-fluoro-5-methylphenoxy)-6-oxopyridazin-1-yl]propanamide?
The InChIKey is YORYCQSEXDKKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O5/c1-18-8-9-22(29)24(12-18)38-20-14-26(35)34(30-15-20)23(13-19-6-4-5-7-19)27(36)31-25-10-11-33(32-25)16-21-17-37-28(2,3)39-21/h8-12,14-15,19,21,23H,4-7,13,16-17H2,1-3H3,(H,31,32,36).
What are the key properties of 3-cyclopentyl-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-2-[4-(2-fluoro-5-methylphenoxy)-6-oxopyridazin-1-yl]propanamide?
3-cyclopentyl-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-2-[4-(2-fluoro-5-methylphenoxy)-6-oxopyridazin-1-yl]propanamide has a molecular weight of 539.61 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]pyrazol-3-yl]-2-[4-(2-fluoro-5-methylphenoxy)-6-oxopyridazin-1-yl]propanamide is sourced from PubChem (CID 68990492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).