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

C23H23FN8O — CID 90430315

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1ncc(-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/C23H23FN8O/c1-13-26-10-16(11-27-13)21-12-32(31-30-21)19-5-3-14(20(24)8-19)6-18(9-25)29-23(33)22-15-2-4-17(7-15)28-22/h3,5,8,10-12,15,17-18,22,28H,2,4,6-7H2,1H3,(H,29,33)/t15-,17+,18-,22-/m0/s1
InChIKeyVWLRATSCYOWYMH-PBWVOLNLSA-N
MW446.49 g/mol
LogP1.86
Rot. Bonds6

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methylpyrimidin-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-methylpyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430315) has the molecular formula C23H23FN8O and a molecular weight of 446.49 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methylpyrimidin-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-methylpyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430315
Molecular FormulaC23H23FN8O
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methylpyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1ncc(-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/C23H23FN8O/c1-13-26-10-16(11-27-13)21-12-32(31-30-21)19-5-3-14(20(24)8-19)6-18(9-25)29-23(33)22-15-2-4-17(7-15)28-22/h3,5,8,10-12,15,17-18,22,28H,2,4,6-7H2,1H3,(H,29,33)/t15-,17+,18-,22-/m0/s1
InChIKeyVWLRATSCYOWYMH-PBWVOLNLSA-N
XLogP1.86
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430315) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is Cc1ncc(-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-methylpyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is VWLRATSCYOWYMH-PBWVOLNLSA-N. The full InChI is InChI=1S/C23H23FN8O/c1-13-26-10-16(11-27-13)21-12-32(31-30-21)19-5-3-14(20(24)8-19)6-18(9-25)29-23(33)22-15-2-4-17(7-15)28-22/h3,5,8,10-12,15,17-18,22,28H,2,4,6-7H2,1H3,(H,29,33)/t15-,17+,18-,22-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(2-methylpyrimidin-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-methylpyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 446.49 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-methylpyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).