(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide

C22H24FN5O — CID 90430254

IUPAC(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
SMILESCCn1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H]3C[C@@H]34)c(F)c2)cn1
InChIInChI=1S/C22H24FN5O/c1-2-28-11-14(10-25-28)12-3-4-13(19(23)6-12)5-15(9-24)26-22(29)21-18-8-20(27-21)17-7-16(17)18/h3-4,6,10-11,15-18,20-21,27H,2,5,7-8H2,1H3,(H,26,29)/t15-,16+,17-,18+,20-,21-/m0/s1
InChIKeyAOKRMUHLKCKEIK-FJEWGBTGSA-N
MW393.47 g/mol
LogP2.26
Rot. Bonds6

About (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide

(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide (PubChem CID 90430254) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
PubChem CID90430254
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
SMILESCCn1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H]3C[C@@H]34)c(F)c2)cn1
InChIInChI=1S/C22H24FN5O/c1-2-28-11-14(10-25-28)12-3-4-13(19(23)6-12)5-15(9-24)26-22(29)21-18-8-20(27-21)17-7-16(17)18/h3-4,6,10-11,15-18,20-21,27H,2,5,7-8H2,1H3,(H,26,29)/t15-,16+,17-,18+,20-,21-/m0/s1
InChIKeyAOKRMUHLKCKEIK-FJEWGBTGSA-N
XLogP2.26
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide with MolForge

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Related Compounds

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471738
(1R,3S,4S)-N-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90413606
(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
CID 90430204
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-phenylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430257
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430323
(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
CID 90430339
(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430348
(1R,3S,4S)-N-[1-cyano-2-[2-fluoro-4-(5-methyl-1H-pyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430365
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430385
(1R,3S,4S)-N-[(1S)-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430551
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(oxolan-3-ylmethyl)pyrazol-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430561
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430567

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The IUPAC name of (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide (CID 90430254) is (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide.
What is the SMILES notation for (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The canonical SMILES for (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide is CCn1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H]3C[C@@H]34)c(F)c2)cn1.
What is the InChIKey of (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The InChIKey is AOKRMUHLKCKEIK-FJEWGBTGSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-2-28-11-14(10-25-28)12-3-4-13(19(23)6-12)5-15(9-24)26-22(29)21-18-8-20(27-21)17-7-16(17)18/h3-4,6,10-11,15-18,20-21,27H,2,5,7-8H2,1H3,(H,26,29)/t15-,16+,17-,18+,20-,21-/m0/s1.
What are the key properties of (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[4-(1-ethylpyrazol-4-yl)-2-fluorophenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide is sourced from PubChem (CID 90430254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).