N-(2-bromo-4,6-difluorophenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide

C21H17BrF2N4O2 — CID 22511535

IUPACN-(2-bromo-4,6-difluorophenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide
SMILESCCC(C(=O)Nc1c(F)cc(F)cc1Br)n1c2ccccc2c2nc(=O)cc(C)n21
InChIInChI=1S/C21H17BrF2N4O2/c1-3-16(21(30)26-19-14(22)9-12(23)10-15(19)24)28-17-7-5-4-6-13(17)20-25-18(29)8-11(2)27(20)28/h4-10,16H,3H2,1-2H3,(H,26,30)
InChIKeyPBXYKLIJDGUMEG-UHFFFAOYSA-N
MW475.29 g/mol
LogP4.59
Rot. Bonds4

About N-(2-bromo-4,6-difluorophenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide

N-(2-bromo-4,6-difluorophenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide (PubChem CID 22511535) has the molecular formula C21H17BrF2N4O2 and a molecular weight of 475.29 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide
PubChem CID22511535
Molecular FormulaC21H17BrF2N4O2
Molecular Weight475.29 g/mol
Exact Mass474.05
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide
SMILESCCC(C(=O)Nc1c(F)cc(F)cc1Br)n1c2ccccc2c2nc(=O)cc(C)n21
InChIInChI=1S/C21H17BrF2N4O2/c1-3-16(21(30)26-19-14(22)9-12(23)10-15(19)24)28-17-7-5-4-6-13(17)20-25-18(29)8-11(2)27(20)28/h4-10,16H,3H2,1-2H3,(H,26,30)
InChIKeyPBXYKLIJDGUMEG-UHFFFAOYSA-N
XLogP4.59
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(diethylamino)-2-methylphenyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide
CID 22511533
N-[2-(diethylamino)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide
CID 126457281
N-(3-ethoxypropyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide
CID 22511528
2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)-N-propylpropanamide
CID 3453487
N-[3-(diethylamino)propyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide
CID 5075453
N-(3-methoxypropyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide
CID 5083539
2-bromo-N-(2-bromo-4,6-difluorophenyl)butanamide
CID 62854822
N-(3-methoxyphenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide
CID 5075295
(2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide
CID 92678667
3-amino-N-(2-bromo-4,6-difluorophenyl)-2-phenylpropanamide
CID 62877990
N-(5-chloro-2-methylphenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetamide
CID 5068853
butan-2-yl-cyclohexyl-[2-[[2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)acetyl]amino]ethyl]azanium
CID 3612648

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide (CID 22511535) is N-(2-bromo-4,6-difluorophenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide is CCC(C(=O)Nc1c(F)cc(F)cc1Br)n1c2ccccc2c2nc(=O)cc(C)n21.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide?
The InChIKey is PBXYKLIJDGUMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF2N4O2/c1-3-16(21(30)26-19-14(22)9-12(23)10-15(19)24)28-17-7-5-4-6-13(17)20-25-18(29)8-11(2)27(20)28/h4-10,16H,3H2,1-2H3,(H,26,30).
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide?
N-(2-bromo-4,6-difluorophenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide has a molecular weight of 475.29 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-difluorophenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)butanamide is sourced from PubChem (CID 22511535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).