4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide

C27H20F3N9O — CID 137650862

IUPAC4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide
SMILESCC(C1=C(C=C2C(=C1F)C=C(C=N2)C3=CN(N=C3)C)F)N4C5=NC(=CN=C5N=N4)C6=CC(=C(C=C6)C(=O)NC)F
InChIInChI=1S/C27H20F3N9O/c1-13(23-20(29)8-21-18(24(23)30)6-15(9-32-21)16-10-34-38(3)12-16)39-26-25(36-37-39)33-11-22(35-26)14-4-5-17(19(28)7-14)27(40)31-2/h4-13H,1-3H3,(H,31,40)
InChIKeyLUAJMKDHKDZHQN-UHFFFAOYSA-N
MW543.50 g/mol
LogP3.10
Rot. Bonds5

About 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide

4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide (PubChem CID 137650862) has the molecular formula C27H20F3N9O and a molecular weight of 543.50 g/mol. Its IUPAC name is 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide
PubChem CID137650862
Molecular FormulaC27H20F3N9O
Molecular Weight543.50 g/mol
Exact Mass543.17
IUPAC Name4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide
SMILESCC(C1=C(C=C2C(=C1F)C=C(C=N2)C3=CN(N=C3)C)F)N4C5=NC(=CN=C5N=N4)C6=CC(=C(C=C6)C(=O)NC)F
InChIInChI=1S/C27H20F3N9O/c1-13(23-20(29)8-21-18(24(23)30)6-15(9-32-21)16-10-34-38(3)12-16)39-26-25(36-37-39)33-11-22(35-26)14-4-5-17(19(28)7-14)27(40)31-2/h4-13H,1-3H3,(H,31,40)
InChIKeyLUAJMKDHKDZHQN-UHFFFAOYSA-N
XLogP3.10
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity905

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide (CID 137650862) is 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide is CC(C1=C(C=C2C(=C1F)C=C(C=N2)C3=CN(N=C3)C)F)N4C5=NC(=CN=C5N=N4)C6=CC(=C(C=C6)C(=O)NC)F.
What is the InChIKey of 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is LUAJMKDHKDZHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N9O/c1-13(23-20(29)8-21-18(24(23)30)6-15(9-32-21)16-10-34-38(3)12-16)39-26-25(36-37-39)33-11-22(35-26)14-4-5-17(19(28)7-14)27(40)31-2/h4-13H,1-3H3,(H,31,40).
What are the key properties of 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide?
4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 543.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 137650862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).