(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C23H23FN8O2 — CID 91937190

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCOc1ncc(-c2cn(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)nn2)cn1
InChIInChI=1S/C23H23FN8O2/c1-34-23-26-10-15(11-27-23)20-12-32(31-30-20)18-5-3-13(19(24)8-18)6-17(9-25)29-22(33)21-14-2-4-16(7-14)28-21/h3,5,8,10-12,14,16-17,21,28H,2,4,6-7H2,1H3,(H,29,33)/t14-,16+,17-,21-/m0/s1
InChIKeyVYKOEQWAFLBCMG-CCFTVXDOSA-N
MW462.49 g/mol
LogP1.56
Rot. Bonds7

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 91937190) has the molecular formula C23H23FN8O2 and a molecular weight of 462.49 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID91937190
Molecular FormulaC23H23FN8O2
Molecular Weight462.49 g/mol
Exact Mass462.19
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCOc1ncc(-c2cn(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)nn2)cn1
InChIInChI=1S/C23H23FN8O2/c1-34-23-26-10-15(11-27-23)20-12-32(31-30-20)18-5-3-13(19(24)8-18)6-17(9-25)29-22(33)21-14-2-4-16(7-14)28-21/h3,5,8,10-12,14,16-17,21,28H,2,4,6-7H2,1H3,(H,29,33)/t14-,16+,17-,21-/m0/s1
InChIKeyVYKOEQWAFLBCMG-CCFTVXDOSA-N
XLogP1.56
TPSA130.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methoxypyrimidin-5-yl)triazol-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 (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 91937190) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is COc1ncc(-c2cn(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)nn2)cn1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is VYKOEQWAFLBCMG-CCFTVXDOSA-N. The full InChI is InChI=1S/C23H23FN8O2/c1-34-23-26-10-15(11-27-23)20-12-32(31-30-20)18-5-3-13(19(24)8-18)6-17(9-25)29-22(33)21-14-2-4-16(7-14)28-21/h3,5,8,10-12,14,16-17,21,28H,2,4,6-7H2,1H3,(H,29,33)/t14-,16+,17-,21-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 462.49 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 91937190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).