2-[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfonylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]acetamide

C28H24F3N9O3S — CID 166081847

IUPAC2-[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfonylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]acetamide
SMILESCc1c(F)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-n4ncc5c4CN(CC(N)=O)CC5)nc23)c1F
InChIInChI=1S/C28H24F3N9O3S/c1-15-17(29)3-2-4-22(15)44(42,43)38-19-6-5-18(30)26(25(19)31)37-28-27-20(33-14-34-28)7-8-24(36-27)40-21-12-39(13-23(32)41)10-9-16(21)11-35-40/h2-8,11,14,38H,9-10,12-13H2,1H3,(H2,32,41)(H,33,34,37)
InChIKeyAUDHVDLZSVZDQN-UHFFFAOYSA-N
MW623.62 g/mol
LogP3.32
Rot. Bonds8

About 2-[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfonylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]acetamide

2-[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfonylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]acetamide (PubChem CID 166081847) has the molecular formula C28H24F3N9O3S and a molecular weight of 623.62 g/mol. Its IUPAC name is 2-[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfonylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]acetamide.

Molecular Properties

Compound Name2-[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfonylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]acetamide
PubChem CID166081847
Molecular FormulaC28H24F3N9O3S
Molecular Weight623.62 g/mol
Exact Mass623.17
IUPAC Name2-[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfonylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]acetamide
SMILESCc1c(F)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-n4ncc5c4CN(CC(N)=O)CC5)nc23)c1F
InChIInChI=1S/C28H24F3N9O3S/c1-15-17(29)3-2-4-22(15)44(42,43)38-19-6-5-18(30)26(25(19)31)37-28-27-20(33-14-34-28)7-8-24(36-27)40-21-12-39(13-23(32)41)10-9-16(21)11-35-40/h2-8,11,14,38H,9-10,12-13H2,1H3,(H2,32,41)(H,33,34,37)
InChIKeyAUDHVDLZSVZDQN-UHFFFAOYSA-N
XLogP3.32
TPSA161.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.62
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfonylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfonylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]acetamide?
The IUPAC name of 2-[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfonylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]acetamide (CID 166081847) is 2-[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfonylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]acetamide.
What is the SMILES notation for 2-[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfonylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]acetamide?
The canonical SMILES for 2-[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfonylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]acetamide is Cc1c(F)cccc1S(=O)(=O)Nc1ccc(F)c(Nc2ncnc3ccc(-n4ncc5c4CN(CC(N)=O)CC5)nc23)c1F.
What is the InChIKey of 2-[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfonylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]acetamide?
The InChIKey is AUDHVDLZSVZDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N9O3S/c1-15-17(29)3-2-4-22(15)44(42,43)38-19-6-5-18(30)26(25(19)31)37-28-27-20(33-14-34-28)7-8-24(36-27)40-21-12-39(13-23(32)41)10-9-16(21)11-35-40/h2-8,11,14,38H,9-10,12-13H2,1H3,(H2,32,41)(H,33,34,37).
What are the key properties of 2-[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfonylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]acetamide?
2-[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfonylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]acetamide has a molecular weight of 623.62 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2,6-difluoro-3-[(3-fluoro-2-methylphenyl)sulfonylamino]anilino]pyrido[3,2-d]pyrimidin-6-yl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]acetamide is sourced from PubChem (CID 166081847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).