[1-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]triazol-4-yl]methyl pyrrolidine-1-carboxylate

C24H28FN7O3 — CID 90430334

IUPAC[1-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]triazol-4-yl]methyl pyrrolidine-1-carboxylate
SMILESN#C[C@H](Cc1ccc(-n2cc(COC(=O)N3CCCC3)nn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C24H28FN7O3/c25-21-11-20(32-13-19(29-30-32)14-35-24(34)31-7-1-2-8-31)6-4-15(21)9-18(12-26)28-23(33)22-16-3-5-17(10-16)27-22/h4,6,11,13,16-18,22,27H,1-3,5,7-10,14H2,(H,28,33)/t16-,17+,18-,22-/m0/s1
InChIKeySCQBGLUSDQKNSV-SUWCGCSTSA-N
MW481.53 g/mol
LogP1.83
Rot. Bonds7

About [1-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]triazol-4-yl]methyl pyrrolidine-1-carboxylate

[1-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]triazol-4-yl]methyl pyrrolidine-1-carboxylate (PubChem CID 90430334) has the molecular formula C24H28FN7O3 and a molecular weight of 481.53 g/mol. Its IUPAC name is [1-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]triazol-4-yl]methyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[1-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]triazol-4-yl]methyl pyrrolidine-1-carboxylate
PubChem CID90430334
Molecular FormulaC24H28FN7O3
Molecular Weight481.53 g/mol
Exact Mass481.22
IUPAC Name[1-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]triazol-4-yl]methyl pyrrolidine-1-carboxylate
SMILESN#C[C@H](Cc1ccc(-n2cc(COC(=O)N3CCCC3)nn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C24H28FN7O3/c25-21-11-20(32-13-19(29-30-32)14-35-24(34)31-7-1-2-8-31)6-4-15(21)9-18(12-26)28-23(33)22-16-3-5-17(10-16)27-22/h4,6,11,13,16-18,22,27H,1-3,5,7-10,14H2,(H,28,33)/t16-,17+,18-,22-/m0/s1
InChIKeySCQBGLUSDQKNSV-SUWCGCSTSA-N
XLogP1.83
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]triazol-4-yl]methyl pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]triazol-4-yl]methyl pyrrolidine-1-carboxylate?
The IUPAC name of [1-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]triazol-4-yl]methyl pyrrolidine-1-carboxylate (CID 90430334) is [1-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]triazol-4-yl]methyl pyrrolidine-1-carboxylate.
What is the SMILES notation for [1-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]triazol-4-yl]methyl pyrrolidine-1-carboxylate?
The canonical SMILES for [1-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]triazol-4-yl]methyl pyrrolidine-1-carboxylate is N#C[C@H](Cc1ccc(-n2cc(COC(=O)N3CCCC3)nn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of [1-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]triazol-4-yl]methyl pyrrolidine-1-carboxylate?
The InChIKey is SCQBGLUSDQKNSV-SUWCGCSTSA-N. The full InChI is InChI=1S/C24H28FN7O3/c25-21-11-20(32-13-19(29-30-32)14-35-24(34)31-7-1-2-8-31)6-4-15(21)9-18(12-26)28-23(33)22-16-3-5-17(10-16)27-22/h4,6,11,13,16-18,22,27H,1-3,5,7-10,14H2,(H,28,33)/t16-,17+,18-,22-/m0/s1.
What are the key properties of [1-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]triazol-4-yl]methyl pyrrolidine-1-carboxylate?
[1-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]triazol-4-yl]methyl pyrrolidine-1-carboxylate has a molecular weight of 481.53 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]triazol-4-yl]methyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 90430334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).