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

C24H25FN8O — CID 118017338

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCc1ncc(-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/C24H25FN8O/c1-2-22-27-11-16(12-28-22)21-13-33(32-31-21)19-6-4-14(20(25)9-19)7-18(10-26)30-24(34)23-15-3-5-17(8-15)29-23/h4,6,9,11-13,15,17-18,23,29H,2-3,5,7-8H2,1H3,(H,30,34)/t15-,17+,18-,23-/m0/s1
InChIKeyAXHKZPFVBFHLJG-XITLKHQFSA-N
MW460.52 g/mol
LogP2.12
Rot. Bonds7

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 118017338) has the molecular formula C24H25FN8O and a molecular weight of 460.52 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID118017338
Molecular FormulaC24H25FN8O
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCc1ncc(-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/C24H25FN8O/c1-2-22-27-11-16(12-28-22)21-13-33(32-31-21)19-6-4-14(20(25)9-19)7-18(10-26)30-24(34)23-15-3-5-17(8-15)29-23/h4,6,9,11-13,15,17-18,23,29H,2-3,5,7-8H2,1H3,(H,30,34)/t15-,17+,18-,23-/m0/s1
InChIKeyAXHKZPFVBFHLJG-XITLKHQFSA-N
XLogP2.12
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]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-[4-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 118017338) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CCc1ncc(-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-[4-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is AXHKZPFVBFHLJG-XITLKHQFSA-N. The full InChI is InChI=1S/C24H25FN8O/c1-2-22-27-11-16(12-28-22)21-13-33(32-31-21)19-6-4-14(20(25)9-19)7-18(10-26)30-24(34)23-15-3-5-17(8-15)29-23/h4,6,9,11-13,15,17-18,23,29H,2-3,5,7-8H2,1H3,(H,30,34)/t15-,17+,18-,23-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 460.52 g/mol, XLogP of 2.12, 7 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-[4-[4-(2-ethylpyrimidin-5-yl)triazol-1-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 118017338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).