N-[(1S)-1-cyano-2-[2-fluoro-4-[2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C25H32FN5O2 — CID 140700143

IUPACN-[(1S)-1-cyano-2-[2-fluoro-4-[2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(N2CC3CN(C4COC4)CC3C2)cc1F)NC(=O)C1NC2CCC1C2
InChIInChI=1S/C25H32FN5O2/c26-23-7-21(30-9-17-11-31(12-18(17)10-30)22-13-33-14-22)4-2-15(23)5-20(8-27)29-25(32)24-16-1-3-19(6-16)28-24/h2,4,7,16-20,22,24,28H,1,3,5-6,9-14H2,(H,29,32)/t16?,17?,18?,19?,20-,24?/m0/s1
InChIKeyQDOMJHKQLLCXPP-JHUXHLEVSA-N
MW453.56 g/mol
LogP1.28
Rot. Bonds6

About N-[(1S)-1-cyano-2-[2-fluoro-4-[2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

N-[(1S)-1-cyano-2-[2-fluoro-4-[2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 140700143) has the molecular formula C25H32FN5O2 and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[2-fluoro-4-[2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-2-[2-fluoro-4-[2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID140700143
Molecular FormulaC25H32FN5O2
Molecular Weight453.56 g/mol
Exact Mass453.25
IUPAC NameN-[(1S)-1-cyano-2-[2-fluoro-4-[2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(N2CC3CN(C4COC4)CC3C2)cc1F)NC(=O)C1NC2CCC1C2
InChIInChI=1S/C25H32FN5O2/c26-23-7-21(30-9-17-11-31(12-18(17)10-30)22-13-33-14-22)4-2-15(23)5-20(8-27)29-25(32)24-16-1-3-19(6-16)28-24/h2,4,7,16-20,22,24,28H,1,3,5-6,9-14H2,(H,29,32)/t16?,17?,18?,19?,20-,24?/m0/s1
InChIKeyQDOMJHKQLLCXPP-JHUXHLEVSA-N
XLogP1.28
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-cyano-2-[2-fluoro-4-[2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

N-[1-cyano-2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123977767
N-[1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123773431
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430746
N-[(1S)-1-cyano-2-[4-(2,6-diazaspiro[3.3]heptan-2-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 144701237
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2,4-dimethylpiperazin-1-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430873
N-[(1S)-2-[4-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-8-yl]-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276110
N-[(1S)-1-cyano-2-[2-fluoro-4-(2,4,5-trimethylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155276301
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430269
N-[2-[4-(1,3,4,6,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-8-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123591513
N-[(1S)-1-cyano-2-[2-fluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 144701107
N-[1-cyano-2-(2-fluoro-4-phenylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123140090
(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 N-[(1S)-1-cyano-2-[2-fluoro-4-[2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyano-2-[2-fluoro-4-[2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 140700143) is N-[(1S)-1-cyano-2-[2-fluoro-4-[2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyano-2-[2-fluoro-4-[2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyano-2-[2-fluoro-4-[2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(N2CC3CN(C4COC4)CC3C2)cc1F)NC(=O)C1NC2CCC1C2.
What is the InChIKey of N-[(1S)-1-cyano-2-[2-fluoro-4-[2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is QDOMJHKQLLCXPP-JHUXHLEVSA-N. The full InChI is InChI=1S/C25H32FN5O2/c26-23-7-21(30-9-17-11-31(12-18(17)10-30)22-13-33-14-22)4-2-15(23)5-20(8-27)29-25(32)24-16-1-3-19(6-16)28-24/h2,4,7,16-20,22,24,28H,1,3,5-6,9-14H2,(H,29,32)/t16?,17?,18?,19?,20-,24?/m0/s1.
What are the key properties of N-[(1S)-1-cyano-2-[2-fluoro-4-[2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
N-[(1S)-1-cyano-2-[2-fluoro-4-[2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-2-[2-fluoro-4-[2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 140700143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).