tert-butyl N-[2-[[5-chloro-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]amino]-3-hydroxypropyl]carbamate

C18H21ClF2N4O4 — CID 71066361

IUPACtert-butyl N-[2-[[5-chloro-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]amino]-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CO)Nc1cnn(-c2cc(F)cc(F)c2)c(=O)c1Cl
InChIInChI=1S/C18H21ClF2N4O4/c1-18(2,3)29-17(28)22-7-12(9-26)24-14-8-23-25(16(27)15(14)19)13-5-10(20)4-11(21)6-13/h4-6,8,12,24,26H,7,9H2,1-3H3,(H,22,28)
InChIKeyLIKNVOQDKPIDIT-UHFFFAOYSA-N
MW430.84 g/mol
LogP2.46
Rot. Bonds6

About tert-butyl N-[2-[[5-chloro-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]amino]-3-hydroxypropyl]carbamate

tert-butyl N-[2-[[5-chloro-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]amino]-3-hydroxypropyl]carbamate (PubChem CID 71066361) has the molecular formula C18H21ClF2N4O4 and a molecular weight of 430.84 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-chloro-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]amino]-3-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-chloro-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]amino]-3-hydroxypropyl]carbamate
PubChem CID71066361
Molecular FormulaC18H21ClF2N4O4
Molecular Weight430.84 g/mol
Exact Mass430.12
IUPAC Nametert-butyl N-[2-[[5-chloro-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]amino]-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CO)Nc1cnn(-c2cc(F)cc(F)c2)c(=O)c1Cl
InChIInChI=1S/C18H21ClF2N4O4/c1-18(2,3)29-17(28)22-7-12(9-26)24-14-8-23-25(16(27)15(14)19)13-5-10(20)4-11(21)6-13/h4-6,8,12,24,26H,7,9H2,1-3H3,(H,22,28)
InChIKeyLIKNVOQDKPIDIT-UHFFFAOYSA-N
XLogP2.46
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[[5-chloro-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]amino]-3-hydroxypropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[3-(3,5-difluorophenyl)imidazol-4-yl]ethyl]carbamate
CID 104952037
tert-butyl N-[2-[8-chloro-3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90237181
4-chloro-5-(1-hydroxypropan-2-ylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 71862867
tert-butyl N-[2-[1-(3,5-difluorophenyl)ethylamino]propyl]carbamate
CID 107248584
tert-butyl N-[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]carbamate
CID 86775149
tert-butyl N-[2-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90238280
tert-butyl 2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-phenylpropanoate
CID 133452930
2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-N-(cyclopropylmethyl)acetamide
CID 133441864
4-chloro-2-[4-(3,5-difluoro-N-methylanilino)phenyl]-5-(methylamino)pyridazin-3-one
CID 168964318
(2R)-2-[[5-chloro-1-(3-chloro-4-methylphenyl)-6-oxopyridazin-4-yl]amino]-3-methylbutanoic acid
CID 122050893
tert-butyl N-[2-[3-(3,5-difluorophenyl)-8-methyl-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236817
4-chloro-5-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methylpyridazin-3-one
CID 115612275

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-chloro-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]amino]-3-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-chloro-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]amino]-3-hydroxypropyl]carbamate (CID 71066361) is tert-butyl N-[2-[[5-chloro-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]amino]-3-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-chloro-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]amino]-3-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-chloro-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]amino]-3-hydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(CO)Nc1cnn(-c2cc(F)cc(F)c2)c(=O)c1Cl.
What is the InChIKey of tert-butyl N-[2-[[5-chloro-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]amino]-3-hydroxypropyl]carbamate?
The InChIKey is LIKNVOQDKPIDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N4O4/c1-18(2,3)29-17(28)22-7-12(9-26)24-14-8-23-25(16(27)15(14)19)13-5-10(20)4-11(21)6-13/h4-6,8,12,24,26H,7,9H2,1-3H3,(H,22,28).
What are the key properties of tert-butyl N-[2-[[5-chloro-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]amino]-3-hydroxypropyl]carbamate?
tert-butyl N-[2-[[5-chloro-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]amino]-3-hydroxypropyl]carbamate has a molecular weight of 430.84 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-chloro-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]amino]-3-hydroxypropyl]carbamate is sourced from PubChem (CID 71066361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).