4-(3-chloro-2-methoxyanilino)-6-[[5-(difluoromethyl)-6-propan-2-ylpyridazin-3-yl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

C22H22ClF2N7O2 — CID 134438551

IUPAC4-(3-chloro-2-methoxyanilino)-6-[[5-(difluoromethyl)-6-propan-2-ylpyridazin-3-yl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(Cl)cccc1Nc1cc(Nc2cc(C(F)F)c(C(C)C)nn2)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C22H22ClF2N7O2/c1-10(2)18-11(20(24)25)8-16(29-30-18)27-15-9-14(17-21(28-15)31-32(3)22(17)33)26-13-7-5-6-12(23)19(13)34-4/h5-10,20H,1-4H3,(H3,26,27,28,29,31)
InChIKeyXZLPPNFTTWTMTE-UHFFFAOYSA-N
MW489.91 g/mol
LogP5.26
Rot. Bonds7

About 4-(3-chloro-2-methoxyanilino)-6-[[5-(difluoromethyl)-6-propan-2-ylpyridazin-3-yl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

4-(3-chloro-2-methoxyanilino)-6-[[5-(difluoromethyl)-6-propan-2-ylpyridazin-3-yl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438551) has the molecular formula C22H22ClF2N7O2 and a molecular weight of 489.91 g/mol. Its IUPAC name is 4-(3-chloro-2-methoxyanilino)-6-[[5-(difluoromethyl)-6-propan-2-ylpyridazin-3-yl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name4-(3-chloro-2-methoxyanilino)-6-[[5-(difluoromethyl)-6-propan-2-ylpyridazin-3-yl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID134438551
Molecular FormulaC22H22ClF2N7O2
Molecular Weight489.91 g/mol
Exact Mass489.15
IUPAC Name4-(3-chloro-2-methoxyanilino)-6-[[5-(difluoromethyl)-6-propan-2-ylpyridazin-3-yl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(Cl)cccc1Nc1cc(Nc2cc(C(F)F)c(C(C)C)nn2)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C22H22ClF2N7O2/c1-10(2)18-11(20(24)25)8-16(29-30-18)27-15-9-14(17-21(28-15)31-32(3)22(17)33)26-13-7-5-6-12(23)19(13)34-4/h5-10,20H,1-4H3,(H3,26,27,28,29,31)
InChIKeyXZLPPNFTTWTMTE-UHFFFAOYSA-N
XLogP5.26
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.91
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(3-chloro-2-methoxyanilino)-6-[[5-(difluoromethyl)-6-propan-2-ylpyridazin-3-yl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methoxyanilino)-6-[[5-(difluoromethyl)-6-propan-2-ylpyridazin-3-yl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 4-(3-chloro-2-methoxyanilino)-6-[[5-(difluoromethyl)-6-propan-2-ylpyridazin-3-yl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438551) is 4-(3-chloro-2-methoxyanilino)-6-[[5-(difluoromethyl)-6-propan-2-ylpyridazin-3-yl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 4-(3-chloro-2-methoxyanilino)-6-[[5-(difluoromethyl)-6-propan-2-ylpyridazin-3-yl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 4-(3-chloro-2-methoxyanilino)-6-[[5-(difluoromethyl)-6-propan-2-ylpyridazin-3-yl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is COc1c(Cl)cccc1Nc1cc(Nc2cc(C(F)F)c(C(C)C)nn2)nc2[nH]n(C)c(=O)c12.
What is the InChIKey of 4-(3-chloro-2-methoxyanilino)-6-[[5-(difluoromethyl)-6-propan-2-ylpyridazin-3-yl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is XZLPPNFTTWTMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N7O2/c1-10(2)18-11(20(24)25)8-16(29-30-18)27-15-9-14(17-21(28-15)31-32(3)22(17)33)26-13-7-5-6-12(23)19(13)34-4/h5-10,20H,1-4H3,(H3,26,27,28,29,31).
What are the key properties of 4-(3-chloro-2-methoxyanilino)-6-[[5-(difluoromethyl)-6-propan-2-ylpyridazin-3-yl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
4-(3-chloro-2-methoxyanilino)-6-[[5-(difluoromethyl)-6-propan-2-ylpyridazin-3-yl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 489.91 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methoxyanilino)-6-[[5-(difluoromethyl)-6-propan-2-ylpyridazin-3-yl]amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).