N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide

C25H25FN4O2 — CID 155276057

IUPACN-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
SMILESCC1C2C3CC(C(C(=O)N[C@H](C#N)Cc4ccc(-c5cccc(C(N)=O)c5)cc4F)N3)C12
InChIInChI=1S/C25H25FN4O2/c1-12-21-18-10-20(22(12)21)30-23(18)25(32)29-17(11-27)8-15-6-5-14(9-19(15)26)13-3-2-4-16(7-13)24(28)31/h2-7,9,12,17-18,20-23,30H,8,10H2,1H3,(H2,28,31)(H,29,32)/t12?,17-,18?,20?,21?,22?,23?/m0/s1
InChIKeyAPZWXUJPRWHAGE-SUSSSKIXSA-N
MW432.50 g/mol
LogP2.38
Rot. Bonds6

About N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide

N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide (PubChem CID 155276057) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
PubChem CID155276057
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC NameN-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
SMILESCC1C2C3CC(C(C(=O)N[C@H](C#N)Cc4ccc(-c5cccc(C(N)=O)c5)cc4F)N3)C12
InChIInChI=1S/C25H25FN4O2/c1-12-21-18-10-20(22(12)21)30-23(18)25(32)29-17(11-27)8-15-6-5-14(9-19(15)26)13-3-2-4-16(7-13)24(28)31/h2-7,9,12,17-18,20-23,30H,8,10H2,1H3,(H2,28,31)(H,29,32)/t12?,17-,18?,20?,21?,22?,23?/m0/s1
InChIKeyAPZWXUJPRWHAGE-SUSSSKIXSA-N
XLogP2.38
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276435
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
(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
(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
(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
(1R,3S)-N-[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276391
(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
(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-[1-cyano-2-(2-fluoro-4-phenylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123140090
N-[1-cyano-2-[2-fluoro-4-[3-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123792789
(1R,3S)-N-[1-cyano-2-[2-fluoro-4-[4-(methylsulfanylamino)phenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155275996

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The IUPAC name of N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide (CID 155276057) is N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide is CC1C2C3CC(C(C(=O)N[C@H](C#N)Cc4ccc(-c5cccc(C(N)=O)c5)cc4F)N3)C12.
What is the InChIKey of N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The InChIKey is APZWXUJPRWHAGE-SUSSSKIXSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-12-21-18-10-20(22(12)21)30-23(18)25(32)29-17(11-27)8-15-6-5-14(9-19(15)26)13-3-2-4-16(7-13)24(28)31/h2-7,9,12,17-18,20-23,30H,8,10H2,1H3,(H2,28,31)(H,29,32)/t12?,17-,18?,20?,21?,22?,23?/m0/s1.
What are the key properties of N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide is sourced from PubChem (CID 155276057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).