4-[2-(4-ethylphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]-2-fluorobenzonitrile

C26H27FN4O — CID 118610151

IUPAC4-[2-(4-ethylphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]-2-fluorobenzonitrile
SMILESCCc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(NC[C@H]3CCNC3)c(=O)n2C)cc1
InChIInChI=1S/C26H27FN4O/c1-3-17-4-6-19(7-5-17)25-22(20-8-9-21(14-28)23(27)12-20)13-24(26(32)31(25)2)30-16-18-10-11-29-15-18/h4-9,12-13,18,29-30H,3,10-11,15-16H2,1-2H3/t18-/m0/s1
InChIKeyNGHZQIQVMRSJOS-SFHVURJKSA-N
MW430.53 g/mol
LogP4.31
Rot. Bonds6

About 4-[2-(4-ethylphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]-2-fluorobenzonitrile

4-[2-(4-ethylphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]-2-fluorobenzonitrile (PubChem CID 118610151) has the molecular formula C26H27FN4O and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-[2-(4-ethylphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-ethylphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]-2-fluorobenzonitrile
PubChem CID118610151
Molecular FormulaC26H27FN4O
Molecular Weight430.53 g/mol
Exact Mass430.22
IUPAC Name4-[2-(4-ethylphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]-2-fluorobenzonitrile
SMILESCCc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(NC[C@H]3CCNC3)c(=O)n2C)cc1
InChIInChI=1S/C26H27FN4O/c1-3-17-4-6-19(7-5-17)25-22(20-8-9-21(14-28)23(27)12-20)13-24(26(32)31(25)2)30-16-18-10-11-29-15-18/h4-9,12-13,18,29-30H,3,10-11,15-16H2,1-2H3/t18-/m0/s1
InChIKeyNGHZQIQVMRSJOS-SFHVURJKSA-N
XLogP4.31
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethylphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-ethylphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]-2-fluorobenzonitrile (CID 118610151) is 4-[2-(4-ethylphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-ethylphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-ethylphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]-2-fluorobenzonitrile is CCc1ccc(-c2c(-c3ccc(C#N)c(F)c3)cc(NC[C@H]3CCNC3)c(=O)n2C)cc1.
What is the InChIKey of 4-[2-(4-ethylphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]-2-fluorobenzonitrile?
The InChIKey is NGHZQIQVMRSJOS-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27FN4O/c1-3-17-4-6-19(7-5-17)25-22(20-8-9-21(14-28)23(27)12-20)13-24(26(32)31(25)2)30-16-18-10-11-29-15-18/h4-9,12-13,18,29-30H,3,10-11,15-16H2,1-2H3/t18-/m0/s1.
What are the key properties of 4-[2-(4-ethylphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]-2-fluorobenzonitrile?
4-[2-(4-ethylphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]-2-fluorobenzonitrile has a molecular weight of 430.53 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethylphenyl)-1-methyl-6-oxo-5-[[(3S)-pyrrolidin-3-yl]methylamino]-3-pyridinyl]-2-fluorobenzonitrile is sourced from PubChem (CID 118610151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).