5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxaline-2-carbonitrile

C23H23ClF2N6 — CID 172521872

IUPAC5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxaline-2-carbonitrile
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C)c2nc(N3CCC(F)(F)CC3)c(C#N)nc2c1
InChIInChI=1S/C23H23ClF2N6/c1-13-10-16(14(2)28-17-4-5-20(24)29-15(17)3)21-18(11-13)30-19(12-27)22(31-21)32-8-6-23(25,26)7-9-32/h4-5,10-11,14,28H,6-9H2,1-3H3/t14-/m1/s1
InChIKeySXCOJAXKWNUHOR-CQSZACIVSA-N
MW456.93 g/mol
LogP5.58
Rot. Bonds4

About 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxaline-2-carbonitrile

5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxaline-2-carbonitrile (PubChem CID 172521872) has the molecular formula C23H23ClF2N6 and a molecular weight of 456.93 g/mol. Its IUPAC name is 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxaline-2-carbonitrile.

Molecular Properties

Compound Name5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxaline-2-carbonitrile
PubChem CID172521872
Molecular FormulaC23H23ClF2N6
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC Name5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxaline-2-carbonitrile
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C)c2nc(N3CCC(F)(F)CC3)c(C#N)nc2c1
InChIInChI=1S/C23H23ClF2N6/c1-13-10-16(14(2)28-17-4-5-20(24)29-15(17)3)21-18(11-13)30-19(12-27)22(31-21)32-8-6-23(25,26)7-9-32/h4-5,10-11,14,28H,6-9H2,1-3H3/t14-/m1/s1
InChIKeySXCOJAXKWNUHOR-CQSZACIVSA-N
XLogP5.58
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxaline-2-carbonitrile?
The IUPAC name of 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxaline-2-carbonitrile (CID 172521872) is 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxaline-2-carbonitrile.
What is the SMILES notation for 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxaline-2-carbonitrile?
The canonical SMILES for 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxaline-2-carbonitrile is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C)c2nc(N3CCC(F)(F)CC3)c(C#N)nc2c1.
What is the InChIKey of 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxaline-2-carbonitrile?
The InChIKey is SXCOJAXKWNUHOR-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23ClF2N6/c1-13-10-16(14(2)28-17-4-5-20(24)29-15(17)3)21-18(11-13)30-19(12-27)22(31-21)32-8-6-23(25,26)7-9-32/h4-5,10-11,14,28H,6-9H2,1-3H3/t14-/m1/s1.
What are the key properties of 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxaline-2-carbonitrile?
5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxaline-2-carbonitrile has a molecular weight of 456.93 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxaline-2-carbonitrile is sourced from PubChem (CID 172521872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).