3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-(1-ethylpyrazol-4-yl)-2-methylindazole-4-carbonitrile

C25H22F2N6O2 — CID 172606022

IUPAC3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-(1-ethylpyrazol-4-yl)-2-methylindazole-4-carbonitrile
SMILESCCn1cc(-c2cc(C#N)c3c(-c4cc(OC(F)F)c5c(c4)[C@@H](C)CNC5=O)n(C)nc3c2)cn1
InChIInChI=1S/C25H22F2N6O2/c1-4-33-12-17(11-30-33)14-5-16(9-28)21-19(7-14)31-32(3)23(21)15-6-18-13(2)10-29-24(34)22(18)20(8-15)35-25(26)27/h5-8,11-13,25H,4,10H2,1-3H3,(H,29,34)/t13-/m0/s1
InChIKeyUXHSZJZASCJRKH-ZDUSSCGKSA-N
MW476.49 g/mol
LogP4.44
Rot. Bonds5

About 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-(1-ethylpyrazol-4-yl)-2-methylindazole-4-carbonitrile

3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-(1-ethylpyrazol-4-yl)-2-methylindazole-4-carbonitrile (PubChem CID 172606022) has the molecular formula C25H22F2N6O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-(1-ethylpyrazol-4-yl)-2-methylindazole-4-carbonitrile.

Molecular Properties

Compound Name3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-(1-ethylpyrazol-4-yl)-2-methylindazole-4-carbonitrile
PubChem CID172606022
Molecular FormulaC25H22F2N6O2
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-(1-ethylpyrazol-4-yl)-2-methylindazole-4-carbonitrile
SMILESCCn1cc(-c2cc(C#N)c3c(-c4cc(OC(F)F)c5c(c4)[C@@H](C)CNC5=O)n(C)nc3c2)cn1
InChIInChI=1S/C25H22F2N6O2/c1-4-33-12-17(11-30-33)14-5-16(9-28)21-19(7-14)31-32(3)23(21)15-6-18-13(2)10-29-24(34)22(18)20(8-15)35-25(26)27/h5-8,11-13,25H,4,10H2,1-3H3,(H,29,34)/t13-/m0/s1
InChIKeyUXHSZJZASCJRKH-ZDUSSCGKSA-N
XLogP4.44
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-(1-ethylpyrazol-4-yl)-2-methylindazole-4-carbonitrile?
The IUPAC name of 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-(1-ethylpyrazol-4-yl)-2-methylindazole-4-carbonitrile (CID 172606022) is 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-(1-ethylpyrazol-4-yl)-2-methylindazole-4-carbonitrile.
What is the SMILES notation for 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-(1-ethylpyrazol-4-yl)-2-methylindazole-4-carbonitrile?
The canonical SMILES for 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-(1-ethylpyrazol-4-yl)-2-methylindazole-4-carbonitrile is CCn1cc(-c2cc(C#N)c3c(-c4cc(OC(F)F)c5c(c4)[C@@H](C)CNC5=O)n(C)nc3c2)cn1.
What is the InChIKey of 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-(1-ethylpyrazol-4-yl)-2-methylindazole-4-carbonitrile?
The InChIKey is UXHSZJZASCJRKH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H22F2N6O2/c1-4-33-12-17(11-30-33)14-5-16(9-28)21-19(7-14)31-32(3)23(21)15-6-18-13(2)10-29-24(34)22(18)20(8-15)35-25(26)27/h5-8,11-13,25H,4,10H2,1-3H3,(H,29,34)/t13-/m0/s1.
What are the key properties of 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-(1-ethylpyrazol-4-yl)-2-methylindazole-4-carbonitrile?
3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-(1-ethylpyrazol-4-yl)-2-methylindazole-4-carbonitrile has a molecular weight of 476.49 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-8-(difluoromethoxy)-4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl]-6-(1-ethylpyrazol-4-yl)-2-methylindazole-4-carbonitrile is sourced from PubChem (CID 172606022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).