2-(3,3-difluoropyrrolidin-1-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

C22H24F2N6O3 — CID 70871463

IUPAC2-(3,3-difluoropyrrolidin-1-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCCN4CCC(F)(F)C4)c3)n2)cn1
InChIInChI=1S/C22H24F2N6O3/c1-28-14-18(13-25-28)30-7-5-20(31)19(27-30)12-16-3-2-4-17(11-16)26-21(32)33-10-9-29-8-6-22(23,24)15-29/h2-5,7,11,13-14H,6,8-10,12,15H2,1H3,(H,26,32)
InChIKeyGCZXWJCDOGEWQI-UHFFFAOYSA-N
MW458.47 g/mol
LogP2.45
Rot. Bonds7

About 2-(3,3-difluoropyrrolidin-1-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

2-(3,3-difluoropyrrolidin-1-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 70871463) has the molecular formula C22H24F2N6O3 and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID70871463
Molecular FormulaC22H24F2N6O3
Molecular Weight458.47 g/mol
Exact Mass458.19
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCCN4CCC(F)(F)C4)c3)n2)cn1
InChIInChI=1S/C22H24F2N6O3/c1-28-14-18(13-25-28)30-7-5-20(31)19(27-30)12-16-3-2-4-17(11-16)26-21(32)33-10-9-29-8-6-22(23,24)15-29/h2-5,7,11,13-14H,6,8-10,12,15H2,1H3,(H,26,32)
InChIKeyGCZXWJCDOGEWQI-UHFFFAOYSA-N
XLogP2.45
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (CID 70871463) is 2-(3,3-difluoropyrrolidin-1-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is Cn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCCN4CCC(F)(F)C4)c3)n2)cn1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is GCZXWJCDOGEWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O3/c1-28-14-18(13-25-28)30-7-5-20(31)19(27-30)12-16-3-2-4-17(11-16)26-21(32)33-10-9-29-8-6-22(23,24)15-29/h2-5,7,11,13-14H,6,8-10,12,15H2,1H3,(H,26,32).
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
2-(3,3-difluoropyrrolidin-1-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 458.47 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 70871463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).