N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide

C21H19ClF2N6O — CID 19497391

IUPACN-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1cc(C(F)F)c2c(C)nn(CC(=O)Nc3cccc(Cn4cc(Cl)cn4)c3)c2n1
InChIInChI=1S/C21H19ClF2N6O/c1-12-6-17(20(23)24)19-13(2)28-30(21(19)26-12)11-18(31)27-16-5-3-4-14(7-16)9-29-10-15(22)8-25-29/h3-8,10,20H,9,11H2,1-2H3,(H,27,31)
InChIKeyVIBJZGUOLQYNJI-UHFFFAOYSA-N
MW444.87 g/mol
LogP4.52
Rot. Bonds6

About N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide

N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19497391) has the molecular formula C21H19ClF2N6O and a molecular weight of 444.87 g/mol. Its IUPAC name is N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide
PubChem CID19497391
Molecular FormulaC21H19ClF2N6O
Molecular Weight444.87 g/mol
Exact Mass444.13
IUPAC NameN-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1cc(C(F)F)c2c(C)nn(CC(=O)Nc3cccc(Cn4cc(Cl)cn4)c3)c2n1
InChIInChI=1S/C21H19ClF2N6O/c1-12-6-17(20(23)24)19-13(2)28-30(21(19)26-12)11-18(31)27-16-5-3-4-14(7-16)9-29-10-15(22)8-25-29/h3-8,10,20H,9,11H2,1-2H3,(H,27,31)
InChIKeyVIBJZGUOLQYNJI-UHFFFAOYSA-N
XLogP4.52
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19497413
N-(1-benzylpyrazol-4-yl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19501680
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19497381
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3,6-dimethyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 19615427
2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19499378
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529960
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-(3-chlorophenyl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19501703
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
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]acetamide
CID 19526821
N-[4-(difluoromethoxy)phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19497415
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19497310

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The IUPAC name of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19497391) is N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide.
What is the SMILES notation for N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The canonical SMILES for N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide is Cc1cc(C(F)F)c2c(C)nn(CC(=O)Nc3cccc(Cn4cc(Cl)cn4)c3)c2n1.
What is the InChIKey of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The InChIKey is VIBJZGUOLQYNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N6O/c1-12-6-17(20(23)24)19-13(2)28-30(21(19)26-12)11-18(31)27-16-5-3-4-14(7-16)9-29-10-15(22)8-25-29/h3-8,10,20H,9,11H2,1-2H3,(H,27,31).
What are the key properties of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 444.87 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19497391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).