(2R)-2-[5-(5-cyano-1-methylindazol-6-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-[2-(oxan-2-yl)triazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide

C40H40F4N12O3 — CID 178139608

IUPAC(2R)-2-[5-(5-cyano-1-methylindazol-6-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-[2-(oxan-2-yl)triazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(C[C@H](C(=O)NC(C)(C)Cn2nc(C(F)(F)F)cc2-c2cnn(C3CCCCO3)n2)N2CCc3c(-c4cc5c(cnn5C)cc4C#N)ccc(F)c3C2=O)cn1
InChIInChI=1S/C40H40F4N12O3/c1-39(2,22-55-32(16-34(51-55)40(42,43)44)30-20-48-56(50-30)35-7-5-6-12-59-35)49-37(57)33(13-23-18-46-52(3)21-23)54-11-10-27-26(8-9-29(41)36(27)38(54)58)28-15-31-25(14-24(28)17-45)19-47-53(31)4/h8-9,14-16,18-21,33,35H,5-7,10-13,22H2,1-4H3,(H,49,57)/t33-,35?/m1/s1
InChIKeyMSBKONRTPHZNHF-FFGQRACBSA-N
MW812.83 g/mol
LogP5.36
Rot. Bonds10

About (2R)-2-[5-(5-cyano-1-methylindazol-6-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-[2-(oxan-2-yl)triazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide

(2R)-2-[5-(5-cyano-1-methylindazol-6-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-[2-(oxan-2-yl)triazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide (PubChem CID 178139608) has the molecular formula C40H40F4N12O3 and a molecular weight of 812.83 g/mol. Its IUPAC name is (2R)-2-[5-(5-cyano-1-methylindazol-6-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-[2-(oxan-2-yl)triazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[5-(5-cyano-1-methylindazol-6-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-[2-(oxan-2-yl)triazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
PubChem CID178139608
Molecular FormulaC40H40F4N12O3
Molecular Weight812.83 g/mol
Exact Mass812.33
IUPAC Name(2R)-2-[5-(5-cyano-1-methylindazol-6-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-[2-(oxan-2-yl)triazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(C[C@H](C(=O)NC(C)(C)Cn2nc(C(F)(F)F)cc2-c2cnn(C3CCCCO3)n2)N2CCc3c(-c4cc5c(cnn5C)cc4C#N)ccc(F)c3C2=O)cn1
InChIInChI=1S/C40H40F4N12O3/c1-39(2,22-55-32(16-34(51-55)40(42,43)44)30-20-48-56(50-30)35-7-5-6-12-59-35)49-37(57)33(13-23-18-46-52(3)21-23)54-11-10-27-26(8-9-29(41)36(27)38(54)58)28-15-31-25(14-24(28)17-45)19-47-53(31)4/h8-9,14-16,18-21,33,35H,5-7,10-13,22H2,1-4H3,(H,49,57)/t33-,35?/m1/s1
InChIKeyMSBKONRTPHZNHF-FFGQRACBSA-N
XLogP5.36
TPSA166.60 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.83
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (2R)-2-[5-(5-cyano-1-methylindazol-6-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-[2-(oxan-2-yl)triazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(5-cyano-1-methylindazol-6-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-[2-(oxan-2-yl)triazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide?
The IUPAC name of (2R)-2-[5-(5-cyano-1-methylindazol-6-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-[2-(oxan-2-yl)triazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide (CID 178139608) is (2R)-2-[5-(5-cyano-1-methylindazol-6-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-[2-(oxan-2-yl)triazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2R)-2-[5-(5-cyano-1-methylindazol-6-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-[2-(oxan-2-yl)triazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide?
The canonical SMILES for (2R)-2-[5-(5-cyano-1-methylindazol-6-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-[2-(oxan-2-yl)triazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide is Cn1cc(C[C@H](C(=O)NC(C)(C)Cn2nc(C(F)(F)F)cc2-c2cnn(C3CCCCO3)n2)N2CCc3c(-c4cc5c(cnn5C)cc4C#N)ccc(F)c3C2=O)cn1.
What is the InChIKey of (2R)-2-[5-(5-cyano-1-methylindazol-6-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-[2-(oxan-2-yl)triazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide?
The InChIKey is MSBKONRTPHZNHF-FFGQRACBSA-N. The full InChI is InChI=1S/C40H40F4N12O3/c1-39(2,22-55-32(16-34(51-55)40(42,43)44)30-20-48-56(50-30)35-7-5-6-12-59-35)49-37(57)33(13-23-18-46-52(3)21-23)54-11-10-27-26(8-9-29(41)36(27)38(54)58)28-15-31-25(14-24(28)17-45)19-47-53(31)4/h8-9,14-16,18-21,33,35H,5-7,10-13,22H2,1-4H3,(H,49,57)/t33-,35?/m1/s1.
What are the key properties of (2R)-2-[5-(5-cyano-1-methylindazol-6-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-[2-(oxan-2-yl)triazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide?
(2R)-2-[5-(5-cyano-1-methylindazol-6-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-[2-(oxan-2-yl)triazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 812.83 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-(5-cyano-1-methylindazol-6-yl)-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[2-methyl-1-[5-[2-(oxan-2-yl)triazol-4-yl]-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]-3-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 178139608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).