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

C23H29FN6O2 — CID 90430391

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-hydroxy-3-methylbutyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(C)C(O)Cc1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)nn1
InChIInChI=1S/C23H29FN6O2/c1-13(2)21(31)9-18-12-30(29-28-18)19-6-4-14(20(24)10-19)7-17(11-25)27-23(32)22-15-3-5-16(8-15)26-22/h4,6,10,12-13,15-17,21-22,26,31H,3,5,7-9H2,1-2H3,(H,27,32)/t15-,16+,17-,21?,22-/m0/s1
InChIKeyWYCZQJCBELHBNC-UBQHZJADSA-N
MW440.52 g/mol
LogP1.66
Rot. Bonds8

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-hydroxy-3-methylbutyl)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-hydroxy-3-methylbutyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430391) has the molecular formula C23H29FN6O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-hydroxy-3-methylbutyl)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-hydroxy-3-methylbutyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430391
Molecular FormulaC23H29FN6O2
Molecular Weight440.52 g/mol
Exact Mass440.23
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-hydroxy-3-methylbutyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(C)C(O)Cc1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)nn1
InChIInChI=1S/C23H29FN6O2/c1-13(2)21(31)9-18-12-30(29-28-18)19-6-4-14(20(24)10-19)7-17(11-25)27-23(32)22-15-3-5-16(8-15)26-22/h4,6,10,12-13,15-17,21-22,26,31H,3,5,7-9H2,1-2H3,(H,27,32)/t15-,16+,17-,21?,22-/m0/s1
InChIKeyWYCZQJCBELHBNC-UBQHZJADSA-N
XLogP1.66
TPSA115.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-hydroxy-3-methylbutyl)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-hydroxy-3-methylbutyl)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-hydroxy-3-methylbutyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430391) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-hydroxy-3-methylbutyl)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-hydroxy-3-methylbutyl)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-hydroxy-3-methylbutyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(C)C(O)Cc1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)nn1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-hydroxy-3-methylbutyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is WYCZQJCBELHBNC-UBQHZJADSA-N. The full InChI is InChI=1S/C23H29FN6O2/c1-13(2)21(31)9-18-12-30(29-28-18)19-6-4-14(20(24)10-19)7-17(11-25)27-23(32)22-15-3-5-16(8-15)26-22/h4,6,10,12-13,15-17,21-22,26,31H,3,5,7-9H2,1-2H3,(H,27,32)/t15-,16+,17-,21?,22-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-hydroxy-3-methylbutyl)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-hydroxy-3-methylbutyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-hydroxy-3-methylbutyl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).