(1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide

C27H29FN4O2 — CID 130252569

IUPAC(1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESC[C@@H]1[C@H](C)[C@@H]2C[C@@H]1[C@@H](C(=O)N[C@H](C#N)Cc1ccc(-c3ccc4c(c3)CN(C)C4=O)cc1F)N2
InChIInChI=1S/C27H29FN4O2/c1-14-15(2)24-11-22(14)25(31-24)26(33)30-20(12-29)9-18-5-4-17(10-23(18)28)16-6-7-21-19(8-16)13-32(3)27(21)34/h4-8,10,14-15,20,22,24-25,31H,9,11,13H2,1-3H3,(H,30,33)/t14-,15+,20+,22+,24+,25+/m1/s1
InChIKeyIVKNLDGDPAMUAB-ZPQHYGCLSA-N
MW460.55 g/mol
LogP3.26
Rot. Bonds5

About (1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 130252569) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is (1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID130252569
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name(1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESC[C@@H]1[C@H](C)[C@@H]2C[C@@H]1[C@@H](C(=O)N[C@H](C#N)Cc1ccc(-c3ccc4c(c3)CN(C)C4=O)cc1F)N2
InChIInChI=1S/C27H29FN4O2/c1-14-15(2)24-11-22(14)25(31-24)26(33)30-20(12-29)9-18-5-4-17(10-23(18)28)16-6-7-21-19(8-16)13-32(3)27(21)34/h4-8,10,14-15,20,22,24-25,31H,9,11,13H2,1-3H3,(H,30,33)/t14-,15+,20+,22+,24+,25+/m1/s1
InChIKeyIVKNLDGDPAMUAB-ZPQHYGCLSA-N
XLogP3.26
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

(1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 130252937
tert-butyl N-[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamate
CID 175210971
(1R,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]ethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
CID 138700587
N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
CID 155276057
(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinamoylphenyl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
CID 90430589
4-[4-[(2S)-2-cyano-2-[[(1R,2S,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylic acid
CID 155276346
methyl 4-[4-[(2S)-2-cyano-2-[[(1R,2S,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate
CID 146573795
tert-butyl (2S)-2-[[1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 175406267
(1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
CID 90430628
N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175406107
N-[(1S)-1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 140669615
(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-oxo-3H-2-benzofuran-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430788

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 130252569) is (1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is C[C@@H]1[C@H](C)[C@@H]2C[C@@H]1[C@@H](C(=O)N[C@H](C#N)Cc1ccc(-c3ccc4c(c3)CN(C)C4=O)cc1F)N2.
What is the InChIKey of (1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is IVKNLDGDPAMUAB-ZPQHYGCLSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-14-15(2)24-11-22(14)25(31-24)26(33)30-20(12-29)9-18-5-4-17(10-23(18)28)16-6-7-21-19(8-16)13-32(3)27(21)34/h4-8,10,14-15,20,22,24-25,31H,9,11,13H2,1-3H3,(H,30,33)/t14-,15+,20+,22+,24+,25+/m1/s1.
What are the key properties of (1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 460.55 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 130252569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).