3-(3,3-difluorocyclopentyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide

C27H27F4N7O — CID 139530346

IUPAC3-(3,3-difluorocyclopentyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
SMILESCNC(=O)N1CCn2c(C3CCC(F)(F)C3)nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c2C1
InChIInChI=1S/C27H27F4N7O/c1-32-26(39)37-8-9-38-21(14-37)23(35-25(38)15-6-7-27(30,31)11-15)17-4-3-5-20-18(17)10-19(24(28)29)22(34-20)16-12-33-36(2)13-16/h3-5,10,12-13,15,24H,6-9,11,14H2,1-2H3,(H,32,39)
InChIKeyXSXDPICXXBTMAW-UHFFFAOYSA-N
MW541.55 g/mol
LogP5.49
Rot. Bonds4

About 3-(3,3-difluorocyclopentyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide

3-(3,3-difluorocyclopentyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 139530346) has the molecular formula C27H27F4N7O and a molecular weight of 541.55 g/mol. Its IUPAC name is 3-(3,3-difluorocyclopentyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name3-(3,3-difluorocyclopentyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
PubChem CID139530346
Molecular FormulaC27H27F4N7O
Molecular Weight541.55 g/mol
Exact Mass541.22
IUPAC Name3-(3,3-difluorocyclopentyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
SMILESCNC(=O)N1CCn2c(C3CCC(F)(F)C3)nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c2C1
InChIInChI=1S/C27H27F4N7O/c1-32-26(39)37-8-9-38-21(14-37)23(35-25(38)15-6-7-27(30,31)11-15)17-4-3-5-20-18(17)10-19(24(28)29)22(34-20)16-12-33-36(2)13-16/h3-5,10,12-13,15,24H,6-9,11,14H2,1-2H3,(H,32,39)
InChIKeyXSXDPICXXBTMAW-UHFFFAOYSA-N
XLogP5.49
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclopentyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The IUPAC name of 3-(3,3-difluorocyclopentyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (CID 139530346) is 3-(3,3-difluorocyclopentyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.
What is the SMILES notation for 3-(3,3-difluorocyclopentyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The canonical SMILES for 3-(3,3-difluorocyclopentyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is CNC(=O)N1CCn2c(C3CCC(F)(F)C3)nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c2C1.
What is the InChIKey of 3-(3,3-difluorocyclopentyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The InChIKey is XSXDPICXXBTMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N7O/c1-32-26(39)37-8-9-38-21(14-37)23(35-25(38)15-6-7-27(30,31)11-15)17-4-3-5-20-18(17)10-19(24(28)29)22(34-20)16-12-33-36(2)13-16/h3-5,10,12-13,15,24H,6-9,11,14H2,1-2H3,(H,32,39).
What are the key properties of 3-(3,3-difluorocyclopentyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
3-(3,3-difluorocyclopentyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 541.55 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorocyclopentyl)-1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 139530346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).