N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxo-6-propan-2-ylpyridazine-4-carboxamide

C30H27F4N7O3 — CID 146432416

IUPACN-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxo-6-propan-2-ylpyridazine-4-carboxamide
SMILESCC(CC(F)F)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4cc(C(C)C)nn(-c5ccc(F)cc5)c4=O)cc3F)c12
InChIInChI=1S/C30H27F4N7O3/c1-15(2)22-14-20(30(43)41(40-22)19-7-4-17(31)5-8-19)29(42)37-18-6-9-23(21(32)13-18)44-24-10-11-35-27-26(24)28(39-38-27)36-16(3)12-25(33)34/h4-11,13-16,25H,12H2,1-3H3,(H,37,42)(H2,35,36,38,39)
InChIKeyVDNVTKLJQUVGTC-UHFFFAOYSA-N
MW609.58 g/mol
LogP6.41
Rot. Bonds10

About N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxo-6-propan-2-ylpyridazine-4-carboxamide

N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxo-6-propan-2-ylpyridazine-4-carboxamide (PubChem CID 146432416) has the molecular formula C30H27F4N7O3 and a molecular weight of 609.58 g/mol. Its IUPAC name is N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxo-6-propan-2-ylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxo-6-propan-2-ylpyridazine-4-carboxamide
PubChem CID146432416
Molecular FormulaC30H27F4N7O3
Molecular Weight609.58 g/mol
Exact Mass609.21
IUPAC NameN-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxo-6-propan-2-ylpyridazine-4-carboxamide
SMILESCC(CC(F)F)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4cc(C(C)C)nn(-c5ccc(F)cc5)c4=O)cc3F)c12
InChIInChI=1S/C30H27F4N7O3/c1-15(2)22-14-20(30(43)41(40-22)19-7-4-17(31)5-8-19)29(42)37-18-6-9-23(21(32)13-18)44-24-10-11-35-27-26(24)28(39-38-27)36-16(3)12-25(33)34/h4-11,13-16,25H,12H2,1-3H3,(H,37,42)(H2,35,36,38,39)
InChIKeyVDNVTKLJQUVGTC-UHFFFAOYSA-N
XLogP6.41
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.58
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxo-6-propan-2-ylpyridazine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxo-6-propan-2-ylpyridazine-4-carboxamide?
The IUPAC name of N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxo-6-propan-2-ylpyridazine-4-carboxamide (CID 146432416) is N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxo-6-propan-2-ylpyridazine-4-carboxamide.
What is the SMILES notation for N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxo-6-propan-2-ylpyridazine-4-carboxamide?
The canonical SMILES for N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxo-6-propan-2-ylpyridazine-4-carboxamide is CC(CC(F)F)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4cc(C(C)C)nn(-c5ccc(F)cc5)c4=O)cc3F)c12.
What is the InChIKey of N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxo-6-propan-2-ylpyridazine-4-carboxamide?
The InChIKey is VDNVTKLJQUVGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4N7O3/c1-15(2)22-14-20(30(43)41(40-22)19-7-4-17(31)5-8-19)29(42)37-18-6-9-23(21(32)13-18)44-24-10-11-35-27-26(24)28(39-38-27)36-16(3)12-25(33)34/h4-11,13-16,25H,12H2,1-3H3,(H,37,42)(H2,35,36,38,39).
What are the key properties of N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxo-6-propan-2-ylpyridazine-4-carboxamide?
N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxo-6-propan-2-ylpyridazine-4-carboxamide has a molecular weight of 609.58 g/mol, XLogP of 6.41, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxo-6-propan-2-ylpyridazine-4-carboxamide is sourced from PubChem (CID 146432416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).