(1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-spiro[3.5]nonan-7-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C27H36F3N5O4 — CID 169283826

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-spiro[3.5]nonan-7-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-spiro[3.5]nonan-7-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 169283826) has the molecular formula C27H36F3N5O4 and a molecular weight of 551.61 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-spiro[3.5]nonan-7-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-spiro[3.5]nonan-7-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 169283826
• Molecular Formula: C27H36F3N5O4
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.27
• IUPAC Name: (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-spiro[3.5]nonan-7-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: N#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CCC2(CCC2)CC1
• InChI: InChI=1S/C27H36F3N5O4/c28-27(29,30)25(39)34-20(15-4-9-26(10-5-15)7-1-8-26)24(38)35-19-3-2-16(13-19)21(35)23(37)33-18(14-31)12-17-6-11-32-22(17)36/h15-21H,1-13H2,(H,32,36)(H,33,37)(H,34,39)/t16-,17-,18-,19+,20-,21-/m0/s1
• InChIKey: BLEHQTWMZONDAX-OLGWUGKESA-N
• XLogP: 2.31
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-spiro[3.5]nonan-7-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-spiro[3.5]nonan-7-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 169283826) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-spiro[3.5]nonan-7-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-spiro[3.5]nonan-7-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-spiro[3.5]nonan-7-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CCC2(CCC2)CC1.

What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-spiro[3.5]nonan-7-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is BLEHQTWMZONDAX-OLGWUGKESA-N. The full InChI is InChI=1S/C27H36F3N5O4/c28-27(29,30)25(39)34-20(15-4-9-26(10-5-15)7-1-8-26)24(38)35-19-3-2-16(13-19)21(35)23(37)33-18(14-31)12-17-6-11-32-22(17)36/h15-21H,1-13H2,(H,32,36)(H,33,37)(H,34,39)/t16-,17-,18-,19+,20-,21-/m0/s1.

What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-spiro[3.5]nonan-7-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-spiro[3.5]nonan-7-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 551.61 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-spiro[3.5]nonan-7-yl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 169283826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).