2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-[3-(trifluoromethyl)-2-pyridinyl]ethylamino]-4H-pyrazolo[4,3-b]pyridin-5-one

C27H28F3N9O — CID 154698484

IUPAC2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-[3-(trifluoromethyl)-2-pyridinyl]ethylamino]-4H-pyrazolo[4,3-b]pyridin-5-one
SMILESCC(Nc1c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccc1C(F)(F)F
InChIInChI=1S/C27H28F3N9O/c1-15(22-17(27(28,29)30)5-4-8-31-22)32-24-21(26(40)35-20-14-38(3)36-23(20)24)25-33-18-7-6-16(13-19(18)34-25)39-11-9-37(2)10-12-39/h4-8,13-15,32H,9-12H2,1-3H3,(H,33,34)(H,35,40)
InChIKeyQQHXVMLIKBYPGN-UHFFFAOYSA-N
MW551.58 g/mol
LogP4.14
Rot. Bonds5

About 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-[3-(trifluoromethyl)-2-pyridinyl]ethylamino]-4H-pyrazolo[4,3-b]pyridin-5-one

2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-[3-(trifluoromethyl)-2-pyridinyl]ethylamino]-4H-pyrazolo[4,3-b]pyridin-5-one (PubChem CID 154698484) has the molecular formula C27H28F3N9O and a molecular weight of 551.58 g/mol. Its IUPAC name is 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-[3-(trifluoromethyl)-2-pyridinyl]ethylamino]-4H-pyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-[3-(trifluoromethyl)-2-pyridinyl]ethylamino]-4H-pyrazolo[4,3-b]pyridin-5-one
PubChem CID154698484
Molecular FormulaC27H28F3N9O
Molecular Weight551.58 g/mol
Exact Mass551.24
IUPAC Name2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-[3-(trifluoromethyl)-2-pyridinyl]ethylamino]-4H-pyrazolo[4,3-b]pyridin-5-one
SMILESCC(Nc1c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccc1C(F)(F)F
InChIInChI=1S/C27H28F3N9O/c1-15(22-17(27(28,29)30)5-4-8-31-22)32-24-21(26(40)35-20-14-38(3)36-23(20)24)25-33-18-7-6-16(13-19(18)34-25)39-11-9-37(2)10-12-39/h4-8,13-15,32H,9-12H2,1-3H3,(H,33,34)(H,35,40)
InChIKeyQQHXVMLIKBYPGN-UHFFFAOYSA-N
XLogP4.14
TPSA110.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.58
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-[3-(trifluoromethyl)-2-pyridinyl]ethylamino]-4H-pyrazolo[4,3-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-[3-(trifluoromethyl)-2-pyridinyl]ethylamino]-4H-pyrazolo[4,3-b]pyridin-5-one?
The IUPAC name of 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-[3-(trifluoromethyl)-2-pyridinyl]ethylamino]-4H-pyrazolo[4,3-b]pyridin-5-one (CID 154698484) is 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-[3-(trifluoromethyl)-2-pyridinyl]ethylamino]-4H-pyrazolo[4,3-b]pyridin-5-one.
What is the SMILES notation for 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-[3-(trifluoromethyl)-2-pyridinyl]ethylamino]-4H-pyrazolo[4,3-b]pyridin-5-one?
The canonical SMILES for 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-[3-(trifluoromethyl)-2-pyridinyl]ethylamino]-4H-pyrazolo[4,3-b]pyridin-5-one is CC(Nc1c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c(=O)[nH]c2cn(C)nc12)c1ncccc1C(F)(F)F.
What is the InChIKey of 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-[3-(trifluoromethyl)-2-pyridinyl]ethylamino]-4H-pyrazolo[4,3-b]pyridin-5-one?
The InChIKey is QQHXVMLIKBYPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N9O/c1-15(22-17(27(28,29)30)5-4-8-31-22)32-24-21(26(40)35-20-14-38(3)36-23(20)24)25-33-18-7-6-16(13-19(18)34-25)39-11-9-37(2)10-12-39/h4-8,13-15,32H,9-12H2,1-3H3,(H,33,34)(H,35,40).
What are the key properties of 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-[3-(trifluoromethyl)-2-pyridinyl]ethylamino]-4H-pyrazolo[4,3-b]pyridin-5-one?
2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-[3-(trifluoromethyl)-2-pyridinyl]ethylamino]-4H-pyrazolo[4,3-b]pyridin-5-one has a molecular weight of 551.58 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-[3-(trifluoromethyl)-2-pyridinyl]ethylamino]-4H-pyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 154698484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).