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

C23H25F3N6O3 — CID 70871633

IUPAC[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCC(N1CC(COC(=O)Nc2cccc(Cc3nn(-c4cnn(C)c4)ccc3=O)c2)C1)C(F)(F)F
InChIInChI=1S/C23H25F3N6O3/c1-15(23(24,25)26)31-11-17(12-31)14-35-22(34)28-18-5-3-4-16(8-18)9-20-21(33)6-7-32(29-20)19-10-27-30(2)13-19/h3-8,10,13,15,17H,9,11-12,14H2,1-2H3,(H,28,34)
InChIKeyFVEZOKXNPNBGCS-UHFFFAOYSA-N
MW490.49 g/mol
LogP2.99
Rot. Bonds7

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

[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 70871633) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is [1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID70871633
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Name[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCC(N1CC(COC(=O)Nc2cccc(Cc3nn(-c4cnn(C)c4)ccc3=O)c2)C1)C(F)(F)F
InChIInChI=1S/C23H25F3N6O3/c1-15(23(24,25)26)31-11-17(12-31)14-35-22(34)28-18-5-3-4-16(8-18)9-20-21(33)6-7-32(29-20)19-10-27-30(2)13-19/h3-8,10,13,15,17H,9,11-12,14H2,1-2H3,(H,28,34)
InChIKeyFVEZOKXNPNBGCS-UHFFFAOYSA-N
XLogP2.99
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of [1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (CID 70871633) is [1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for [1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for [1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is CC(N1CC(COC(=O)Nc2cccc(Cc3nn(-c4cnn(C)c4)ccc3=O)c2)C1)C(F)(F)F.
What is the InChIKey of [1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is FVEZOKXNPNBGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c1-15(23(24,25)26)31-11-17(12-31)14-35-22(34)28-18-5-3-4-16(8-18)9-20-21(33)6-7-32(29-20)19-10-27-30(2)13-19/h3-8,10,13,15,17H,9,11-12,14H2,1-2H3,(H,28,34).
What are the key properties of [1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
[1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 490.49 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 70871633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).