(2,2-difluoro-3-morpholin-4-ylpropyl) N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

C23H26F2N6O4 — CID 70871556

IUPAC(2,2-difluoro-3-morpholin-4-ylpropyl) N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCC(F)(F)CN4CCOCC4)c3)n2)cn1
InChIInChI=1S/C23H26F2N6O4/c1-29-14-19(13-26-29)31-6-5-21(32)20(28-31)12-17-3-2-4-18(11-17)27-22(33)35-16-23(24,25)15-30-7-9-34-10-8-30/h2-6,11,13-14H,7-10,12,15-16H2,1H3,(H,27,33)
InChIKeyPWUQTZRSACULGX-UHFFFAOYSA-N
MW488.50 g/mol
LogP2.07
Rot. Bonds8

About (2,2-difluoro-3-morpholin-4-ylpropyl) N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

(2,2-difluoro-3-morpholin-4-ylpropyl) N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 70871556) has the molecular formula C23H26F2N6O4 and a molecular weight of 488.50 g/mol. Its IUPAC name is (2,2-difluoro-3-morpholin-4-ylpropyl) N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name(2,2-difluoro-3-morpholin-4-ylpropyl) N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID70871556
Molecular FormulaC23H26F2N6O4
Molecular Weight488.50 g/mol
Exact Mass488.20
IUPAC Name(2,2-difluoro-3-morpholin-4-ylpropyl) N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCC(F)(F)CN4CCOCC4)c3)n2)cn1
InChIInChI=1S/C23H26F2N6O4/c1-29-14-19(13-26-29)31-6-5-21(32)20(28-31)12-17-3-2-4-18(11-17)27-22(33)35-16-23(24,25)15-30-7-9-34-10-8-30/h2-6,11,13-14H,7-10,12,15-16H2,1H3,(H,27,33)
InChIKeyPWUQTZRSACULGX-UHFFFAOYSA-N
XLogP2.07
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-3-morpholin-4-ylpropyl) N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of (2,2-difluoro-3-morpholin-4-ylpropyl) N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (CID 70871556) is (2,2-difluoro-3-morpholin-4-ylpropyl) N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for (2,2-difluoro-3-morpholin-4-ylpropyl) N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for (2,2-difluoro-3-morpholin-4-ylpropyl) N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is Cn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCC(F)(F)CN4CCOCC4)c3)n2)cn1.
What is the InChIKey of (2,2-difluoro-3-morpholin-4-ylpropyl) N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is PWUQTZRSACULGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O4/c1-29-14-19(13-26-29)31-6-5-21(32)20(28-31)12-17-3-2-4-18(11-17)27-22(33)35-16-23(24,25)15-30-7-9-34-10-8-30/h2-6,11,13-14H,7-10,12,15-16H2,1H3,(H,27,33).
What are the key properties of (2,2-difluoro-3-morpholin-4-ylpropyl) N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
(2,2-difluoro-3-morpholin-4-ylpropyl) N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 488.50 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-3-morpholin-4-ylpropyl) N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 70871556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).