N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide

C17H19BrF2N6O — CID 19497472

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide
SMILESCc1cc(C(F)F)c2c(C)nn(CC(=O)N(C)Cc3c(Br)cnn3C)c2n1
InChIInChI=1S/C17H19BrF2N6O/c1-9-5-11(16(19)20)15-10(2)23-26(17(15)22-9)8-14(27)24(3)7-13-12(18)6-21-25(13)4/h5-6,16H,7-8H2,1-4H3
InChIKeyKMPCJGPJMHHKJJ-UHFFFAOYSA-N
MW441.28 g/mol
LogP3.14
Rot. Bonds5

About N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide (PubChem CID 19497472) has the molecular formula C17H19BrF2N6O and a molecular weight of 441.28 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide
PubChem CID19497472
Molecular FormulaC17H19BrF2N6O
Molecular Weight441.28 g/mol
Exact Mass440.08
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide
SMILESCc1cc(C(F)F)c2c(C)nn(CC(=O)N(C)Cc3c(Br)cnn3C)c2n1
InChIInChI=1S/C17H19BrF2N6O/c1-9-5-11(16(19)20)15-10(2)23-26(17(15)22-9)8-14(27)24(3)7-13-12(18)6-21-25(13)4/h5-6,16H,7-8H2,1-4H3
InChIKeyKMPCJGPJMHHKJJ-UHFFFAOYSA-N
XLogP3.14
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide
CID 19503956
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
CID 19497518
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]acetamide
CID 19497434
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
CID 19458493
1-butyl-4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridine
CID 19589925
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19501524
N,N-dicyclohexyl-2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19501895
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,1,3-trimethylpyrazole-4-carboxamide
CID 19477885
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]acetamide
CID 19497277
N-[4-(difluoromethoxy)phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19497415
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19497515
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19497248

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide (CID 19497472) is N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide is Cc1cc(C(F)F)c2c(C)nn(CC(=O)N(C)Cc3c(Br)cnn3C)c2n1.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide?
The InChIKey is KMPCJGPJMHHKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF2N6O/c1-9-5-11(16(19)20)15-10(2)23-26(17(15)22-9)8-14(27)24(3)7-13-12(18)6-21-25(13)4/h5-6,16H,7-8H2,1-4H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide?
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide has a molecular weight of 441.28 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-methylacetamide is sourced from PubChem (CID 19497472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).