6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

C23H27FN8O2 — CID 146047379

IUPAC6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(NC2CC(Nc3cc(C)c(F)cn3)NC3NN(C)C(=O)C23)cccc1-c1cnc[nH]1
InChIInChI=1S/C23H27FN8O2/c1-12-7-18(26-9-14(12)24)29-19-8-16(20-22(30-19)31-32(2)23(20)33)28-15-6-4-5-13(21(15)34-3)17-10-25-11-27-17/h4-7,9-11,16,19-20,22,28,30-31H,8H2,1-3H3,(H,25,27)(H,26,29)
InChIKeyWUIGPWFNOSKJNT-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.06
Rot. Bonds6

About 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047379) has the molecular formula C23H27FN8O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047379
Molecular FormulaC23H27FN8O2
Molecular Weight466.52 g/mol
Exact Mass466.22
IUPAC Name6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(NC2CC(Nc3cc(C)c(F)cn3)NC3NN(C)C(=O)C23)cccc1-c1cnc[nH]1
InChIInChI=1S/C23H27FN8O2/c1-12-7-18(26-9-14(12)24)29-19-8-16(20-22(30-19)31-32(2)23(20)33)28-15-6-4-5-13(21(15)34-3)17-10-25-11-27-17/h4-7,9-11,16,19-20,22,28,30-31H,8H2,1-3H3,(H,25,27)(H,26,29)
InChIKeyWUIGPWFNOSKJNT-UHFFFAOYSA-N
XLogP2.06
TPSA119.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047379) is 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is COc1c(NC2CC(Nc3cc(C)c(F)cn3)NC3NN(C)C(=O)C23)cccc1-c1cnc[nH]1.
What is the InChIKey of 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is WUIGPWFNOSKJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O2/c1-12-7-18(26-9-14(12)24)29-19-8-16(20-22(30-19)31-32(2)23(20)33)28-15-6-4-5-13(21(15)34-3)17-10-25-11-27-17/h4-7,9-11,16,19-20,22,28,30-31H,8H2,1-3H3,(H,25,27)(H,26,29).
What are the key properties of 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 466.52 g/mol, XLogP of 2.06, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).