2-fluoro-4-[4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzonitrile

C24H21F4N5O2 — CID 129115545

IUPAC2-fluoro-4-[4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzonitrile
SMILESCn1c(-c2ccc(OC(F)(F)F)cc2)c(-c2ccc(C#N)c(F)c2)nc(NC[C@H]2CCNC2)c1=O
InChIInChI=1S/C24H21F4N5O2/c1-33-21(15-4-6-18(7-5-15)35-24(26,27)28)20(16-2-3-17(11-29)19(25)10-16)32-22(23(33)34)31-13-14-8-9-30-12-14/h2-7,10,14,30H,8-9,12-13H2,1H3,(H,31,32)/t14-/m0/s1
InChIKeyGXYJAMNVLXCFPP-AWEZNQCLSA-N
MW487.46 g/mol
LogP4.05
Rot. Bonds6

About 2-fluoro-4-[4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzonitrile

2-fluoro-4-[4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzonitrile (PubChem CID 129115545) has the molecular formula C24H21F4N5O2 and a molecular weight of 487.46 g/mol. Its IUPAC name is 2-fluoro-4-[4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzonitrile
PubChem CID129115545
Molecular FormulaC24H21F4N5O2
Molecular Weight487.46 g/mol
Exact Mass487.16
IUPAC Name2-fluoro-4-[4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzonitrile
SMILESCn1c(-c2ccc(OC(F)(F)F)cc2)c(-c2ccc(C#N)c(F)c2)nc(NC[C@H]2CCNC2)c1=O
InChIInChI=1S/C24H21F4N5O2/c1-33-21(15-4-6-18(7-5-15)35-24(26,27)28)20(16-2-3-17(11-29)19(25)10-16)32-22(23(33)34)31-13-14-8-9-30-12-14/h2-7,10,14,30H,8-9,12-13H2,1H3,(H,31,32)/t14-/m0/s1
InChIKeyGXYJAMNVLXCFPP-AWEZNQCLSA-N
XLogP4.05
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzonitrile (CID 129115545) is 2-fluoro-4-[4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzonitrile is Cn1c(-c2ccc(OC(F)(F)F)cc2)c(-c2ccc(C#N)c(F)c2)nc(NC[C@H]2CCNC2)c1=O.
What is the InChIKey of 2-fluoro-4-[4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzonitrile?
The InChIKey is GXYJAMNVLXCFPP-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21F4N5O2/c1-33-21(15-4-6-18(7-5-15)35-24(26,27)28)20(16-2-3-17(11-29)19(25)10-16)32-22(23(33)34)31-13-14-8-9-30-12-14/h2-7,10,14,30H,8-9,12-13H2,1H3,(H,31,32)/t14-/m0/s1.
What are the key properties of 2-fluoro-4-[4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzonitrile?
2-fluoro-4-[4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzonitrile has a molecular weight of 487.46 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-methyl-5-oxo-6-[[(3S)-pyrrolidin-3-yl]methylamino]-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 129115545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).