2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-5-fluoropyridine-3-carbonitrile

C17H12F3N3O2 — CID 121361929

IUPAC2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-5-fluoropyridine-3-carbonitrile
SMILESC[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1ncc(F)cc1C#N
InChIInChI=1S/C17H12F3N3O2/c1-9(24)12-3-2-4-14-15(12)17(19,20)16(25)23(14)8-13-10(6-21)5-11(18)7-22-13/h2-5,7,9,24H,8H2,1H3/t9-/m0/s1
InChIKeyNQCQMEIBYIMQLF-VIFPVBQESA-N
MW347.30 g/mol
LogP2.78
Rot. Bonds3

About 2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-5-fluoropyridine-3-carbonitrile

2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-5-fluoropyridine-3-carbonitrile (PubChem CID 121361929) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-5-fluoropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-5-fluoropyridine-3-carbonitrile
PubChem CID121361929
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Name2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-5-fluoropyridine-3-carbonitrile
SMILESC[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1ncc(F)cc1C#N
InChIInChI=1S/C17H12F3N3O2/c1-9(24)12-3-2-4-14-15(12)17(19,20)16(25)23(14)8-13-10(6-21)5-11(18)7-22-13/h2-5,7,9,24H,8H2,1H3/t9-/m0/s1
InChIKeyNQCQMEIBYIMQLF-VIFPVBQESA-N
XLogP2.78
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-({3,3,7-Trifluoro-4-[(1S)-1-hydroxyethyl]-2-oxo-2,3-dihydro-1H-indol-1-yl}methyl)pyridine-2-carbonitrile
CID 117837044
5-chloro-12,12-difluoro-14-[(1S)-1-hydroxyethyl]-10-aza-3-azoniatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaen-11-one
CID 117837058
1-[(5-Chloropyridin-3-yl)methyl]-3,3-difluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)indol-2-one
CID 117837061
1-[(2-Chloro-1-oxidopyridin-4-yl)methyl]-3,3-di fluoro-4-[(1S)-1-hydroxyethyl]-1,3-dihydro-2H-indol-2-one
CID 117837088
2-({3,3-Difluoro-4-[(1S)-1-hydroxyethyl]-2-oxo-2,3-dihydro-1H-indol-1-yl}methyl)pyridine-4-carbonitrile
CID 117837104
1-[(6-chloropyridin-3-yl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
CID 121361823
3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-(quinoxalin-6-ylmethyl)indol-2-one
CID 121361824
1-[(6-cyclopropylpyridin-3-yl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
CID 121361825
1-[(6-Chloropyridin-2-yl)methyl]-3,3-difluoro-4-(hydroxymethyl)indol-2-one
CID 121361826
1-[(3,5-dichloropyridin-2-yl)methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
CID 121361827
1-[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]methyl]-3,3-difluoro-4-[(1S)-1-hydroxyethyl]indol-2-one
CID 121361835
3,3-difluoro-4-[(1S)-1-hydroxyethyl]-1-[[2-(trifluoromethyl)pyridin-4-yl]methyl]indol-2-one
CID 121361837

Frequently Asked Questions

What is the IUPAC name of 2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-5-fluoropyridine-3-carbonitrile?
The IUPAC name of 2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-5-fluoropyridine-3-carbonitrile (CID 121361929) is 2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-5-fluoropyridine-3-carbonitrile.
What is the SMILES notation for 2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-5-fluoropyridine-3-carbonitrile?
The canonical SMILES for 2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-5-fluoropyridine-3-carbonitrile is C[C@H](O)c1cccc2c1C(F)(F)C(=O)N2Cc1ncc(F)cc1C#N.
What is the InChIKey of 2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-5-fluoropyridine-3-carbonitrile?
The InChIKey is NQCQMEIBYIMQLF-VIFPVBQESA-N. The full InChI is InChI=1S/C17H12F3N3O2/c1-9(24)12-3-2-4-14-15(12)17(19,20)16(25)23(14)8-13-10(6-21)5-11(18)7-22-13/h2-5,7,9,24H,8H2,1H3/t9-/m0/s1.
What are the key properties of 2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-5-fluoropyridine-3-carbonitrile?
2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-5-fluoropyridine-3-carbonitrile has a molecular weight of 347.30 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3-difluoro-4-[(1S)-1-hydroxyethyl]-2-oxoindol-1-yl]methyl]-5-fluoropyridine-3-carbonitrile is sourced from PubChem (CID 121361929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).