tert-butyl N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-propan-2-ylamino]ethyl]-N-methylcarbamate

C21H27ClF3N5O3 — CID 167984865

IUPACtert-butyl N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-propan-2-ylamino]ethyl]-N-methylcarbamate
SMILESCC(C)N(CCN(C)C(=O)OC(C)(C)C)c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
InChIInChI=1S/C21H27ClF3N5O3/c1-13(2)29(10-9-28(6)19(32)33-20(3,4)5)15-12-27-30(18(31)17(15)22)16-8-7-14(11-26-16)21(23,24)25/h7-8,11-13H,9-10H2,1-6H3
InChIKeyRYFDXZUMSZCSJD-UHFFFAOYSA-N
MW489.93 g/mol
LogP4.38
Rot. Bonds6

About tert-butyl N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-propan-2-ylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-propan-2-ylamino]ethyl]-N-methylcarbamate (PubChem CID 167984865) has the molecular formula C21H27ClF3N5O3 and a molecular weight of 489.93 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-propan-2-ylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-propan-2-ylamino]ethyl]-N-methylcarbamate
PubChem CID167984865
Molecular FormulaC21H27ClF3N5O3
Molecular Weight489.93 g/mol
Exact Mass489.18
IUPAC Nametert-butyl N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-propan-2-ylamino]ethyl]-N-methylcarbamate
SMILESCC(C)N(CCN(C)C(=O)OC(C)(C)C)c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
InChIInChI=1S/C21H27ClF3N5O3/c1-13(2)29(10-9-28(6)19(32)33-20(3,4)5)15-12-27-30(18(31)17(15)22)16-8-7-14(11-26-16)21(23,24)25/h7-8,11-13H,9-10H2,1-6H3
InChIKeyRYFDXZUMSZCSJD-UHFFFAOYSA-N
XLogP4.38
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.93
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-propan-2-ylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-propan-2-ylamino]ethyl]-N-methylcarbamate (CID 167984865) is tert-butyl N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-propan-2-ylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-propan-2-ylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-propan-2-ylamino]ethyl]-N-methylcarbamate is CC(C)N(CCN(C)C(=O)OC(C)(C)C)c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl.
What is the InChIKey of tert-butyl N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-propan-2-ylamino]ethyl]-N-methylcarbamate?
The InChIKey is RYFDXZUMSZCSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClF3N5O3/c1-13(2)29(10-9-28(6)19(32)33-20(3,4)5)15-12-27-30(18(31)17(15)22)16-8-7-14(11-26-16)21(23,24)25/h7-8,11-13H,9-10H2,1-6H3.
What are the key properties of tert-butyl N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-propan-2-ylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-propan-2-ylamino]ethyl]-N-methylcarbamate has a molecular weight of 489.93 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-propan-2-ylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 167984865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).