5-[1-[[(1R,4S)-2-[7-[6-cyano-3-[1-[[(1S,3S)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]quinolin-4-yl]-4-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-(3-methoxycinnolin-7-yl)pyridine-2-carbonitrile

C48H39F2N11O — CID 137392126

IUPAC5-[1-[[(1R,4S)-2-[7-[6-cyano-3-[1-[[(1S,3S)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]quinolin-4-yl]-4-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-(3-methoxycinnolin-7-yl)pyridine-2-carbonitrile
SMILESCOc1cc2ccc(-c3nc(C#N)ccc3-c3cnn(C[C@@H]4C[C@@H](F)CC4c4ccnc5cc(-c6nc(C#N)ccc6-c6cnn(C[C@H]7CC[C@H](F)C7)c6)ccc45)c3)cc2nn1
InChIInChI=1S/C48H39F2N11O/c1-62-46-18-29-3-4-30(16-44(29)58-59-46)47-40(11-8-37(20-51)56-47)34-23-55-61(27-34)25-32-15-36(50)19-43(32)41-12-13-53-45-17-31(5-9-42(41)45)48-39(10-7-38(21-52)57-48)33-22-54-60(26-33)24-28-2-6-35(49)14-28/h3-5,7-13,16-18,22-23,26-28,32,35-36,43H,2,6,14-15,19,24-25H2,1H3/t28-,32-,35-,36+,43?/m0/s1
InChIKeyUXOZLCADTKAMJO-NZMWJNQNSA-N
MW823.91 g/mol
LogP9.45
Rot. Bonds10

About 5-[1-[[(1R,4S)-2-[7-[6-cyano-3-[1-[[(1S,3S)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]quinolin-4-yl]-4-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-(3-methoxycinnolin-7-yl)pyridine-2-carbonitrile

5-[1-[[(1R,4S)-2-[7-[6-cyano-3-[1-[[(1S,3S)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]quinolin-4-yl]-4-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-(3-methoxycinnolin-7-yl)pyridine-2-carbonitrile (PubChem CID 137392126) has the molecular formula C48H39F2N11O and a molecular weight of 823.91 g/mol. Its IUPAC name is 5-[1-[[(1R,4S)-2-[7-[6-cyano-3-[1-[[(1S,3S)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]quinolin-4-yl]-4-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-(3-methoxycinnolin-7-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[1-[[(1R,4S)-2-[7-[6-cyano-3-[1-[[(1S,3S)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]quinolin-4-yl]-4-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-(3-methoxycinnolin-7-yl)pyridine-2-carbonitrile
PubChem CID137392126
Molecular FormulaC48H39F2N11O
Molecular Weight823.91 g/mol
Exact Mass823.33
IUPAC Name5-[1-[[(1R,4S)-2-[7-[6-cyano-3-[1-[[(1S,3S)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]quinolin-4-yl]-4-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-(3-methoxycinnolin-7-yl)pyridine-2-carbonitrile
SMILESCOc1cc2ccc(-c3nc(C#N)ccc3-c3cnn(C[C@@H]4C[C@@H](F)CC4c4ccnc5cc(-c6nc(C#N)ccc6-c6cnn(C[C@H]7CC[C@H](F)C7)c6)ccc45)c3)cc2nn1
InChIInChI=1S/C48H39F2N11O/c1-62-46-18-29-3-4-30(16-44(29)58-59-46)47-40(11-8-37(20-51)56-47)34-23-55-61(27-34)25-32-15-36(50)19-43(32)41-12-13-53-45-17-31(5-9-42(41)45)48-39(10-7-38(21-52)57-48)33-22-54-60(26-33)24-28-2-6-35(49)14-28/h3-5,7-13,16-18,22-23,26-28,32,35-36,43H,2,6,14-15,19,24-25H2,1H3/t28-,32-,35-,36+,43?/m0/s1
InChIKeyUXOZLCADTKAMJO-NZMWJNQNSA-N
XLogP9.45
TPSA156.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.91
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5-[1-[[(1R,4S)-2-[7-[6-cyano-3-[1-[[(1S,3S)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]quinolin-4-yl]-4-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-(3-methoxycinnolin-7-yl)pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[(1R,4S)-2-[7-[6-cyano-3-[1-[[(1S,3S)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]quinolin-4-yl]-4-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-(3-methoxycinnolin-7-yl)pyridine-2-carbonitrile?
The IUPAC name of 5-[1-[[(1R,4S)-2-[7-[6-cyano-3-[1-[[(1S,3S)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]quinolin-4-yl]-4-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-(3-methoxycinnolin-7-yl)pyridine-2-carbonitrile (CID 137392126) is 5-[1-[[(1R,4S)-2-[7-[6-cyano-3-[1-[[(1S,3S)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]quinolin-4-yl]-4-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-(3-methoxycinnolin-7-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[1-[[(1R,4S)-2-[7-[6-cyano-3-[1-[[(1S,3S)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]quinolin-4-yl]-4-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-(3-methoxycinnolin-7-yl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[1-[[(1R,4S)-2-[7-[6-cyano-3-[1-[[(1S,3S)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]quinolin-4-yl]-4-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-(3-methoxycinnolin-7-yl)pyridine-2-carbonitrile is COc1cc2ccc(-c3nc(C#N)ccc3-c3cnn(C[C@@H]4C[C@@H](F)CC4c4ccnc5cc(-c6nc(C#N)ccc6-c6cnn(C[C@H]7CC[C@H](F)C7)c6)ccc45)c3)cc2nn1.
What is the InChIKey of 5-[1-[[(1R,4S)-2-[7-[6-cyano-3-[1-[[(1S,3S)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]quinolin-4-yl]-4-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-(3-methoxycinnolin-7-yl)pyridine-2-carbonitrile?
The InChIKey is UXOZLCADTKAMJO-NZMWJNQNSA-N. The full InChI is InChI=1S/C48H39F2N11O/c1-62-46-18-29-3-4-30(16-44(29)58-59-46)47-40(11-8-37(20-51)56-47)34-23-55-61(27-34)25-32-15-36(50)19-43(32)41-12-13-53-45-17-31(5-9-42(41)45)48-39(10-7-38(21-52)57-48)33-22-54-60(26-33)24-28-2-6-35(49)14-28/h3-5,7-13,16-18,22-23,26-28,32,35-36,43H,2,6,14-15,19,24-25H2,1H3/t28-,32-,35-,36+,43?/m0/s1.
What are the key properties of 5-[1-[[(1R,4S)-2-[7-[6-cyano-3-[1-[[(1S,3S)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]quinolin-4-yl]-4-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-(3-methoxycinnolin-7-yl)pyridine-2-carbonitrile?
5-[1-[[(1R,4S)-2-[7-[6-cyano-3-[1-[[(1S,3S)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]quinolin-4-yl]-4-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-(3-methoxycinnolin-7-yl)pyridine-2-carbonitrile has a molecular weight of 823.91 g/mol, XLogP of 9.45, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[(1R,4S)-2-[7-[6-cyano-3-[1-[[(1S,3S)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]quinolin-4-yl]-4-fluorocyclopentyl]methyl]pyrazol-4-yl]-6-(3-methoxycinnolin-7-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 137392126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).