2-[[(1R)-1-[2-cyano-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methylamino]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

C24H23F2N5O2 — CID 172522147

IUPAC2-[[(1R)-1-[2-cyano-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methylamino]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(NC[C@@]3(C)CC3(F)F)c(C#N)nc2c1
InChIInChI=1S/C24H23F2N5O2/c1-13-8-16(14(2)29-17-7-5-4-6-15(17)22(32)33)20-18(9-13)30-19(10-27)21(31-20)28-12-23(3)11-24(23,25)26/h4-9,14,29H,11-12H2,1-3H3,(H,28,31)(H,32,33)/t14-,23-/m1/s1
InChIKeyADUACLRVSWMASY-QKFKETGDSA-N
MW451.48 g/mol
LogP5.14
Rot. Bonds7

About 2-[[(1R)-1-[2-cyano-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methylamino]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-cyano-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methylamino]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (PubChem CID 172522147) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-cyano-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methylamino]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-cyano-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methylamino]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
PubChem CID172522147
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name2-[[(1R)-1-[2-cyano-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methylamino]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(NC[C@@]3(C)CC3(F)F)c(C#N)nc2c1
InChIInChI=1S/C24H23F2N5O2/c1-13-8-16(14(2)29-17-7-5-4-6-15(17)22(32)33)20-18(9-13)30-19(10-27)21(31-20)28-12-23(3)11-24(23,25)26/h4-9,14,29H,11-12H2,1-3H3,(H,28,31)(H,32,33)/t14-,23-/m1/s1
InChIKeyADUACLRVSWMASY-QKFKETGDSA-N
XLogP5.14
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R)-1-[2-cyano-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methylamino]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[(1R)-1-[2-cyano-3-(2-cyanoprop-2-enylamino)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521695
2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521608
2-[[(1R)-1-[2-cyano-3-(6,6-difluoro-2-azaspiro[3.3]heptan-2-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521852
2-[[(1R)-1-[2-cyano-3-(4-cyano-4-methylpiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521492
2-[1-[3-cyano-2-[(2,2-difluoro-1-methylcyclopropyl)methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971190
2-[[(1R)-1-[2-cyano-7-methyl-3-(2,2,3,3-tetrafluoro-6-azaspiro[3.4]octan-6-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521879
2-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid
CID 172521331
2-[1-[2-cyano-7-methyl-3-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]quinoxalin-5-yl]ethylamino]benzoic acid
CID 172521604
2-[[(1R)-1-(2-cyano-7-methyl-3-pyridin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid
CID 172521216
2-[[(1R)-1-[2-cyano-3-(3-methoxy-3-methylazetidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521826
2-[[(1R)-1-[2-cyano-7-methyl-3-(7,7,9,9-tetrafluoro-3-azabicyclo[3.3.1]nonan-3-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521701
2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521554

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-cyano-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methylamino]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-cyano-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methylamino]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (CID 172522147) is 2-[[(1R)-1-[2-cyano-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methylamino]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-cyano-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methylamino]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-cyano-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methylamino]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(NC[C@@]3(C)CC3(F)F)c(C#N)nc2c1.
What is the InChIKey of 2-[[(1R)-1-[2-cyano-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methylamino]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
The InChIKey is ADUACLRVSWMASY-QKFKETGDSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-13-8-16(14(2)29-17-7-5-4-6-15(17)22(32)33)20-18(9-13)30-19(10-27)21(31-20)28-12-23(3)11-24(23,25)26/h4-9,14,29H,11-12H2,1-3H3,(H,28,31)(H,32,33)/t14-,23-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-cyano-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methylamino]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-cyano-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methylamino]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid has a molecular weight of 451.48 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-cyano-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methylamino]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 172522147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).