4-[3-[6-[(3R,5S)-4-(2-fluoro-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile

C32H32FN5O2 — CID 134401902

IUPAC4-[3-[6-[(3R,5S)-4-(2-fluoro-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(-c2ccc(N3C[C@@H](C)N(C(=O)C(C)(C)F)[C@@H](C)C3)nc2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C32H32FN5O2/c1-20-18-37(19-21(2)38(20)31(39)32(3,4)33)28-14-13-24(16-35-28)27-17-36-29-25(7-6-8-26(29)30(27)40-5)23-11-9-22(15-34)10-12-23/h6-14,16-17,20-21H,18-19H2,1-5H3/t20-,21+
InChIKeyZGUYGQPGKORFJP-OYRHEFFESA-N
MW537.64 g/mol
LogP6.02
Rot. Bonds5

About 4-[3-[6-[(3R,5S)-4-(2-fluoro-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile

4-[3-[6-[(3R,5S)-4-(2-fluoro-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile (PubChem CID 134401902) has the molecular formula C32H32FN5O2 and a molecular weight of 537.64 g/mol. Its IUPAC name is 4-[3-[6-[(3R,5S)-4-(2-fluoro-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[6-[(3R,5S)-4-(2-fluoro-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
PubChem CID134401902
Molecular FormulaC32H32FN5O2
Molecular Weight537.64 g/mol
Exact Mass537.25
IUPAC Name4-[3-[6-[(3R,5S)-4-(2-fluoro-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(-c2ccc(N3C[C@@H](C)N(C(=O)C(C)(C)F)[C@@H](C)C3)nc2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C32H32FN5O2/c1-20-18-37(19-21(2)38(20)31(39)32(3,4)33)28-14-13-24(16-35-28)27-17-36-29-25(7-6-8-26(29)30(27)40-5)23-11-9-22(15-34)10-12-23/h6-14,16-17,20-21H,18-19H2,1-5H3/t20-,21+
InChIKeyZGUYGQPGKORFJP-OYRHEFFESA-N
XLogP6.02
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[(3R,5S)-4-(2-fluoro-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile?
The IUPAC name of 4-[3-[6-[(3R,5S)-4-(2-fluoro-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile (CID 134401902) is 4-[3-[6-[(3R,5S)-4-(2-fluoro-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-[6-[(3R,5S)-4-(2-fluoro-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-[6-[(3R,5S)-4-(2-fluoro-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile is COc1c(-c2ccc(N3C[C@@H](C)N(C(=O)C(C)(C)F)[C@@H](C)C3)nc2)cnc2c(-c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 4-[3-[6-[(3R,5S)-4-(2-fluoro-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile?
The InChIKey is ZGUYGQPGKORFJP-OYRHEFFESA-N. The full InChI is InChI=1S/C32H32FN5O2/c1-20-18-37(19-21(2)38(20)31(39)32(3,4)33)28-14-13-24(16-35-28)27-17-36-29-25(7-6-8-26(29)30(27)40-5)23-11-9-22(15-34)10-12-23/h6-14,16-17,20-21H,18-19H2,1-5H3/t20-,21+.
What are the key properties of 4-[3-[6-[(3R,5S)-4-(2-fluoro-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile?
4-[3-[6-[(3R,5S)-4-(2-fluoro-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile has a molecular weight of 537.64 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[(3R,5S)-4-(2-fluoro-2-methylpropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile is sourced from PubChem (CID 134401902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).