2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-(1-propylbenzimidazol-2-yl)acetamide

C21H20F4N6O — CID 19499311

IUPAC2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-(1-propylbenzimidazol-2-yl)acetamide
SMILESCCCn1c(NC(=O)Cn2nc(C)c3c(C(F)F)cc(C(F)F)nc32)nc2ccccc21
InChIInChI=1S/C21H20F4N6O/c1-3-8-30-15-7-5-4-6-13(15)27-21(30)28-16(32)10-31-20-17(11(2)29-31)12(18(22)23)9-14(26-20)19(24)25/h4-7,9,18-19H,3,8,10H2,1-2H3,(H,27,28,32)
InChIKeyKYMBPNAJOJEXEF-UHFFFAOYSA-N
MW448.42 g/mol
LogP5.01
Rot. Bonds7

About 2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-(1-propylbenzimidazol-2-yl)acetamide

2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-(1-propylbenzimidazol-2-yl)acetamide (PubChem CID 19499311) has the molecular formula C21H20F4N6O and a molecular weight of 448.42 g/mol. Its IUPAC name is 2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-(1-propylbenzimidazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-(1-propylbenzimidazol-2-yl)acetamide
PubChem CID19499311
Molecular FormulaC21H20F4N6O
Molecular Weight448.42 g/mol
Exact Mass448.16
IUPAC Name2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-(1-propylbenzimidazol-2-yl)acetamide
SMILESCCCn1c(NC(=O)Cn2nc(C)c3c(C(F)F)cc(C(F)F)nc32)nc2ccccc21
InChIInChI=1S/C21H20F4N6O/c1-3-8-30-15-7-5-4-6-13(15)27-21(30)28-16(32)10-31-20-17(11(2)29-31)12(18(22)23)9-14(26-20)19(24)25/h4-7,9,18-19H,3,8,10H2,1-2H3,(H,27,28,32)
InChIKeyKYMBPNAJOJEXEF-UHFFFAOYSA-N
XLogP5.01
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(1-propylbenzimidazol-2-yl)acetamide
CID 19485039
N-(1-benzyl-5-methylpyrazol-3-yl)-2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19499402
N-(4-acetylphenyl)-2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19497627
2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]acetamide
CID 19499243
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
2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-[2-(difluoromethoxy)-4-fluorophenyl]acetamide
CID 19499396
2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-[4-(piperidin-1-ylmethyl)phenyl]acetamide
CID 19499300
2-(2-oxoquinoxalin-1-yl)-N-(1-propylbenzimidazol-2-yl)acetamide
CID 16585553
N-(1-propylbenzimidazol-2-yl)nonanamide
CID 162645010
N-(1-benzyl-5-methylpyrazol-3-yl)-2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19501827
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide
CID 19497489
2-[4-(difluoromethyl)-3-methyl-6-phenylpyrazolo[5,4-b]pyridin-1-yl]-N-(3,4-difluorophenyl)acetamide
CID 19501643

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-(1-propylbenzimidazol-2-yl)acetamide?
The IUPAC name of 2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-(1-propylbenzimidazol-2-yl)acetamide (CID 19499311) is 2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-(1-propylbenzimidazol-2-yl)acetamide.
What is the SMILES notation for 2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-(1-propylbenzimidazol-2-yl)acetamide?
The canonical SMILES for 2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-(1-propylbenzimidazol-2-yl)acetamide is CCCn1c(NC(=O)Cn2nc(C)c3c(C(F)F)cc(C(F)F)nc32)nc2ccccc21.
What is the InChIKey of 2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-(1-propylbenzimidazol-2-yl)acetamide?
The InChIKey is KYMBPNAJOJEXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O/c1-3-8-30-15-7-5-4-6-13(15)27-21(30)28-16(32)10-31-20-17(11(2)29-31)12(18(22)23)9-14(26-20)19(24)25/h4-7,9,18-19H,3,8,10H2,1-2H3,(H,27,28,32).
What are the key properties of 2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-(1-propylbenzimidazol-2-yl)acetamide?
2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-(1-propylbenzimidazol-2-yl)acetamide has a molecular weight of 448.42 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-(1-propylbenzimidazol-2-yl)acetamide is sourced from PubChem (CID 19499311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).