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

C31H29F2N5O2 — CID 118407360

IUPAC4-[3-[6-[(3R)-4-(2,2-difluoropropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(-c2ccc(N3CC(C)N(C(=O)C(C)(F)F)[C@H](C)C3)nc2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C31H29F2N5O2/c1-19-17-37(18-20(2)38(19)30(39)31(3,32)33)27-13-12-23(15-35-27)26-16-36-28-24(6-5-7-25(28)29(26)40-4)22-10-8-21(14-34)9-11-22/h5-13,15-16,19-20H,17-18H2,1-4H3/t19-,20?/m1/s1
InChIKeyUEDRVIUBEBETKW-FIWHBWSRSA-N
MW541.60 g/mol
LogP5.92
Rot. Bonds5

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

4-[3-[6-[(3R)-4-(2,2-difluoropropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile (PubChem CID 118407360) has the molecular formula C31H29F2N5O2 and a molecular weight of 541.60 g/mol. Its IUPAC name is 4-[3-[6-[(3R)-4-(2,2-difluoropropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[6-[(3R)-4-(2,2-difluoropropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
PubChem CID118407360
Molecular FormulaC31H29F2N5O2
Molecular Weight541.60 g/mol
Exact Mass541.23
IUPAC Name4-[3-[6-[(3R)-4-(2,2-difluoropropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(-c2ccc(N3CC(C)N(C(=O)C(C)(F)F)[C@H](C)C3)nc2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C31H29F2N5O2/c1-19-17-37(18-20(2)38(19)30(39)31(3,32)33)27-13-12-23(15-35-27)26-16-36-28-24(6-5-7-25(28)29(26)40-4)22-10-8-21(14-34)9-11-22/h5-13,15-16,19-20H,17-18H2,1-4H3/t19-,20?/m1/s1
InChIKeyUEDRVIUBEBETKW-FIWHBWSRSA-N
XLogP5.92
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 55.92
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)-4-(2,2-difluoropropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile?
The IUPAC name of 4-[3-[6-[(3R)-4-(2,2-difluoropropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile (CID 118407360) is 4-[3-[6-[(3R)-4-(2,2-difluoropropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-[6-[(3R)-4-(2,2-difluoropropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-[6-[(3R)-4-(2,2-difluoropropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile is COc1c(-c2ccc(N3CC(C)N(C(=O)C(C)(F)F)[C@H](C)C3)nc2)cnc2c(-c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 4-[3-[6-[(3R)-4-(2,2-difluoropropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile?
The InChIKey is UEDRVIUBEBETKW-FIWHBWSRSA-N. The full InChI is InChI=1S/C31H29F2N5O2/c1-19-17-37(18-20(2)38(19)30(39)31(3,32)33)27-13-12-23(15-35-27)26-16-36-28-24(6-5-7-25(28)29(26)40-4)22-10-8-21(14-34)9-11-22/h5-13,15-16,19-20H,17-18H2,1-4H3/t19-,20?/m1/s1.
What are the key properties of 4-[3-[6-[(3R)-4-(2,2-difluoropropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile?
4-[3-[6-[(3R)-4-(2,2-difluoropropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile has a molecular weight of 541.60 g/mol, XLogP of 5.92, 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)-4-(2,2-difluoropropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile is sourced from PubChem (CID 118407360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).