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

C23H30FN5O — CID 144701107

IUPACN-[(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
SMILESCN1CC2CCN(c3ccc(C[C@@H](C#N)NC(=O)C4NC5CCC4C5)c(F)c3)C2C1
InChIInChI=1S/C23H30FN5O/c1-28-12-16-6-7-29(21(16)13-28)19-5-3-14(20(24)10-19)8-18(11-25)27-23(30)22-15-2-4-17(9-15)26-22/h3,5,10,15-18,21-22,26H,2,4,6-9,12-13H2,1H3,(H,27,30)/t15?,16?,17?,18-,21?,22?/m0/s1
InChIKeyHEZSCOPWBZQUPX-FQKRMZDOSA-N
MW411.53 g/mol
LogP1.66
Rot. Bonds5

About 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

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 (PubChem CID 144701107) has the molecular formula C23H30FN5O and a molecular weight of 411.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID144701107
Molecular FormulaC23H30FN5O
Molecular Weight411.53 g/mol
Exact Mass411.24
IUPAC NameN-[(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
SMILESCN1CC2CCN(c3ccc(C[C@@H](C#N)NC(=O)C4NC5CCC4C5)c(F)c3)C2C1
InChIInChI=1S/C23H30FN5O/c1-28-12-16-6-7-29(21(16)13-28)19-5-3-14(20(24)10-19)8-18(11-25)27-23(30)22-15-2-4-17(9-15)26-22/h3,5,10,15-18,21-22,26H,2,4,6-9,12-13H2,1H3,(H,27,30)/t15?,16?,17?,18-,21?,22?/m0/s1
InChIKeyHEZSCOPWBZQUPX-FQKRMZDOSA-N
XLogP1.66
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC2CCN(c3ccc(C[C@@H](C#N)NC(=O)C4NC5CCC4C5)c(F)c3)C2C1.
What is the InChIKey of 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?
The InChIKey is HEZSCOPWBZQUPX-FQKRMZDOSA-N. The full InChI is InChI=1S/C23H30FN5O/c1-28-12-16-6-7-29(21(16)13-28)19-5-3-14(20(24)10-19)8-18(11-25)27-23(30)22-15-2-4-17(9-15)26-22/h3,5,10,15-18,21-22,26H,2,4,6-9,12-13H2,1H3,(H,27,30)/t15?,16?,17?,18-,21?,22?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 411.53 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144701107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).