6-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

C22H22F2N6O3 — CID 134438559

IUPAC6-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOCc1ccc(Nc2cc(Nc3ccc(C(F)F)cn3)nc3[nH]n(C)c(=O)c23)c(OC)c1
InChIInChI=1S/C22H22F2N6O3/c1-30-22(31)19-15(26-14-6-4-12(11-32-2)8-16(14)33-3)9-18(28-21(19)29-30)27-17-7-5-13(10-25-17)20(23)24/h4-10,20H,11H2,1-3H3,(H3,25,26,27,28,29)
InChIKeyLTIVTFBZRQHLPV-UHFFFAOYSA-N
MW456.45 g/mol
LogP4.24
Rot. Bonds8

About 6-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

6-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438559) has the molecular formula C22H22F2N6O3 and a molecular weight of 456.45 g/mol. Its IUPAC name is 6-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID134438559
Molecular FormulaC22H22F2N6O3
Molecular Weight456.45 g/mol
Exact Mass456.17
IUPAC Name6-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOCc1ccc(Nc2cc(Nc3ccc(C(F)F)cn3)nc3[nH]n(C)c(=O)c23)c(OC)c1
InChIInChI=1S/C22H22F2N6O3/c1-30-22(31)19-15(26-14-6-4-12(11-32-2)8-16(14)33-3)9-18(28-21(19)29-30)27-17-7-5-13(10-25-17)20(23)24/h4-10,20H,11H2,1-3H3,(H3,25,26,27,28,29)
InChIKeyLTIVTFBZRQHLPV-UHFFFAOYSA-N
XLogP4.24
TPSA106.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438559) is 6-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is COCc1ccc(Nc2cc(Nc3ccc(C(F)F)cn3)nc3[nH]n(C)c(=O)c23)c(OC)c1.
What is the InChIKey of 6-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is LTIVTFBZRQHLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O3/c1-30-22(31)19-15(26-14-6-4-12(11-32-2)8-16(14)33-3)9-18(28-21(19)29-30)27-17-7-5-13(10-25-17)20(23)24/h4-10,20H,11H2,1-3H3,(H3,25,26,27,28,29).
What are the key properties of 6-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
6-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 456.45 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(difluoromethyl)-2-pyridinyl]amino]-4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).