(1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(4-acetamidophenyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide

C25H25FN4O2 — CID 90430333

IUPAC(1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(4-acetamidophenyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
SMILESCC(=O)Nc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H]3C[C@@H]34)c(F)c2)cc1
InChIInChI=1S/C25H25FN4O2/c1-13(31)28-17-6-4-14(5-7-17)15-2-3-16(22(26)9-15)8-18(12-27)29-25(32)24-21-11-23(30-24)20-10-19(20)21/h2-7,9,18-21,23-24,30H,8,10-11H2,1H3,(H,28,31)(H,29,32)/t18-,19+,20-,21+,23-,24-/m0/s1
InChIKeySJDNSJYCAUFUFP-KXNGWZAWSA-N
MW432.50 g/mol
LogP3.00
Rot. Bonds6

About (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(4-acetamidophenyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide

(1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(4-acetamidophenyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide (PubChem CID 90430333) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(4-acetamidophenyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(4-acetamidophenyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
PubChem CID90430333
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name(1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(4-acetamidophenyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
SMILESCC(=O)Nc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H]3C[C@@H]34)c(F)c2)cc1
InChIInChI=1S/C25H25FN4O2/c1-13(31)28-17-6-4-14(5-7-17)15-2-3-16(22(26)9-15)8-18(12-27)29-25(32)24-21-11-23(30-24)20-10-19(20)21/h2-7,9,18-21,23-24,30H,8,10-11H2,1H3,(H,28,31)(H,29,32)/t18-,19+,20-,21+,23-,24-/m0/s1
InChIKeySJDNSJYCAUFUFP-KXNGWZAWSA-N
XLogP3.00
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(4-acetamidophenyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(4-acetamidophenyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The IUPAC name of (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(4-acetamidophenyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide (CID 90430333) is (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(4-acetamidophenyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide.
What is the SMILES notation for (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(4-acetamidophenyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The canonical SMILES for (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(4-acetamidophenyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide is CC(=O)Nc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H]3C[C@@H]34)c(F)c2)cc1.
What is the InChIKey of (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(4-acetamidophenyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
The InChIKey is SJDNSJYCAUFUFP-KXNGWZAWSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-13(31)28-17-6-4-14(5-7-17)15-2-3-16(22(26)9-15)8-18(12-27)29-25(32)24-21-11-23(30-24)20-10-19(20)21/h2-7,9,18-21,23-24,30H,8,10-11H2,1H3,(H,28,31)(H,29,32)/t18-,19+,20-,21+,23-,24-/m0/s1.
What are the key properties of (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(4-acetamidophenyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide?
(1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(4-acetamidophenyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(4-acetamidophenyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide is sourced from PubChem (CID 90430333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).