2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanopropan-2-yl)-N-methylacetamide

C19H23F3N6O — CID 150035985

IUPAC2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanopropan-2-yl)-N-methylacetamide
SMILESCN(C(=O)Cn1c(N2CC[C@@H](F)[C@H](N)C2)nc2cc(F)c(F)cc21)C(C)(C)C#N
InChIInChI=1S/C19H23F3N6O/c1-19(2,10-23)26(3)17(29)9-28-16-7-13(22)12(21)6-15(16)25-18(28)27-5-4-11(20)14(24)8-27/h6-7,11,14H,4-5,8-9,24H2,1-3H3/t11-,14-/m1/s1
InChIKeyDIGMBJVSDGVEKJ-BXUZGUMPSA-N
MW408.43 g/mol
LogP1.95
Rot. Bonds4

About 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanopropan-2-yl)-N-methylacetamide

2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanopropan-2-yl)-N-methylacetamide (PubChem CID 150035985) has the molecular formula C19H23F3N6O and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanopropan-2-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanopropan-2-yl)-N-methylacetamide
PubChem CID150035985
Molecular FormulaC19H23F3N6O
Molecular Weight408.43 g/mol
Exact Mass408.19
IUPAC Name2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanopropan-2-yl)-N-methylacetamide
SMILESCN(C(=O)Cn1c(N2CC[C@@H](F)[C@H](N)C2)nc2cc(F)c(F)cc21)C(C)(C)C#N
InChIInChI=1S/C19H23F3N6O/c1-19(2,10-23)26(3)17(29)9-28-16-7-13(22)12(21)6-15(16)25-18(28)27-5-4-11(20)14(24)8-27/h6-7,11,14H,4-5,8-9,24H2,1-3H3/t11-,14-/m1/s1
InChIKeyDIGMBJVSDGVEKJ-BXUZGUMPSA-N
XLogP1.95
TPSA91.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetic acid
CID 154635712
2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide
CID 154635520
1-[2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]acetyl]-N,N-dimethylpiperidine-3-carboxamide
CID 154635530
(3R)-1-[5,6-difluoro-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485733
2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-cyano-6-fluorobenzimidazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 154635577
1-[1-[(2,4-difluorophenyl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485497
(3R)-1-[5,6-difluoro-1-[(5-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485582
(3R,4R)-1-[5,6-difluoro-1-[(4-methyl-1,3-thiazol-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 154635606
(3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175561709
(3S)-3-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-1-methylpyrrolidin-2-one
CID 154635698
2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-1-(azetidin-1-yl)ethanone
CID 154635585
(3R)-1-[5,6-difluoro-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485657

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanopropan-2-yl)-N-methylacetamide?
The IUPAC name of 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanopropan-2-yl)-N-methylacetamide (CID 150035985) is 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanopropan-2-yl)-N-methylacetamide.
What is the SMILES notation for 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanopropan-2-yl)-N-methylacetamide?
The canonical SMILES for 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanopropan-2-yl)-N-methylacetamide is CN(C(=O)Cn1c(N2CC[C@@H](F)[C@H](N)C2)nc2cc(F)c(F)cc21)C(C)(C)C#N.
What is the InChIKey of 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanopropan-2-yl)-N-methylacetamide?
The InChIKey is DIGMBJVSDGVEKJ-BXUZGUMPSA-N. The full InChI is InChI=1S/C19H23F3N6O/c1-19(2,10-23)26(3)17(29)9-28-16-7-13(22)12(21)6-15(16)25-18(28)27-5-4-11(20)14(24)8-27/h6-7,11,14H,4-5,8-9,24H2,1-3H3/t11-,14-/m1/s1.
What are the key properties of 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanopropan-2-yl)-N-methylacetamide?
2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanopropan-2-yl)-N-methylacetamide has a molecular weight of 408.43 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-(2-cyanopropan-2-yl)-N-methylacetamide is sourced from PubChem (CID 150035985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).