(1R,3S,4S)-2-[(2S)-2-(3-bicyclo[4.1.0]heptanyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C25H32F3N5O4 — CID 169283788

IUPAC(1R,3S,4S)-2-[(2S)-2-(3-bicyclo[4.1.0]heptanyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#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)C1CCC2CC2C1
InChIInChI=1S/C25H32F3N5O4/c26-25(27,28)24(37)32-19(13-2-1-12-7-16(12)8-13)23(36)33-18-4-3-14(10-18)20(33)22(35)31-17(11-29)9-15-5-6-30-21(15)34/h12-20H,1-10H2,(H,30,34)(H,31,35)(H,32,37)/t12?,13?,14-,15-,16?,17-,18+,19-,20-/m0/s1
InChIKeyCGTKGXBQAKNBCR-FQDTUINJSA-N
MW523.56 g/mol
LogP1.38
Rot. Bonds7

About (1R,3S,4S)-2-[(2S)-2-(3-bicyclo[4.1.0]heptanyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-2-[(2S)-2-(3-bicyclo[4.1.0]heptanyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 169283788) has the molecular formula C25H32F3N5O4 and a molecular weight of 523.56 g/mol. Its IUPAC name is (1R,3S,4S)-2-[(2S)-2-(3-bicyclo[4.1.0]heptanyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-2-[(2S)-2-(3-bicyclo[4.1.0]heptanyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID169283788
Molecular FormulaC25H32F3N5O4
Molecular Weight523.56 g/mol
Exact Mass523.24
IUPAC Name(1R,3S,4S)-2-[(2S)-2-(3-bicyclo[4.1.0]heptanyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#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)C1CCC2CC2C1
InChIInChI=1S/C25H32F3N5O4/c26-25(27,28)24(37)32-19(13-2-1-12-7-16(12)8-13)23(36)33-18-4-3-14(10-18)20(33)22(35)31-17(11-29)9-15-5-6-30-21(15)34/h12-20H,1-10H2,(H,30,34)(H,31,35)(H,32,37)/t12?,13?,14-,15-,16?,17-,18+,19-,20-/m0/s1
InChIKeyCGTKGXBQAKNBCR-FQDTUINJSA-N
XLogP1.38
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,3S,4S)-2-[(2S)-2-(3-bicyclo[4.1.0]heptanyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]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)-2-[(2S)-2-(3-bicyclo[4.1.0]heptanyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-2-[(2S)-2-(3-bicyclo[4.1.0]heptanyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 169283788) is (1R,3S,4S)-2-[(2S)-2-(3-bicyclo[4.1.0]heptanyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-2-[(2S)-2-(3-bicyclo[4.1.0]heptanyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-2-[(2S)-2-(3-bicyclo[4.1.0]heptanyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-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)C1CCC2CC2C1.
What is the InChIKey of (1R,3S,4S)-2-[(2S)-2-(3-bicyclo[4.1.0]heptanyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is CGTKGXBQAKNBCR-FQDTUINJSA-N. The full InChI is InChI=1S/C25H32F3N5O4/c26-25(27,28)24(37)32-19(13-2-1-12-7-16(12)8-13)23(36)33-18-4-3-14(10-18)20(33)22(35)31-17(11-29)9-15-5-6-30-21(15)34/h12-20H,1-10H2,(H,30,34)(H,31,35)(H,32,37)/t12?,13?,14-,15-,16?,17-,18+,19-,20-/m0/s1.
What are the key properties of (1R,3S,4S)-2-[(2S)-2-(3-bicyclo[4.1.0]heptanyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-2-[(2S)-2-(3-bicyclo[4.1.0]heptanyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 523.56 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-2-[(2S)-2-(3-bicyclo[4.1.0]heptanyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 169283788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).