(1R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide

C29H38F3N5O4 — CID 170010651

IUPAC(1R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC1C[C@@H]2C[C@H]1C(C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)N2C(=O)[C@@H](NC(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H38F3N5O4/c1-14-4-20-9-21(14)22(25(39)35-19(13-33)8-18-2-3-34-24(18)38)37(20)26(40)23(36-27(41)29(30,31)32)28-10-15-5-16(11-28)7-17(6-15)12-28/h14-23H,2-12H2,1H3,(H,34,38)(H,35,39)(H,36,41)/t14?,15?,16?,17?,18-,19-,20+,21+,22?,23+,28?/m0/s1
InChIKeyUBYKFRPMCATKQH-AALWYGLESA-N
MW577.65 g/mol
LogP2.41
Rot. Bonds7

About (1R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 170010651) has the molecular formula C29H38F3N5O4 and a molecular weight of 577.65 g/mol. Its IUPAC name is (1R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID170010651
Molecular FormulaC29H38F3N5O4
Molecular Weight577.65 g/mol
Exact Mass577.29
IUPAC Name(1R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC1C[C@@H]2C[C@H]1C(C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)N2C(=O)[C@@H](NC(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H38F3N5O4/c1-14-4-20-9-21(14)22(25(39)35-19(13-33)8-18-2-3-34-24(18)38)37(20)26(40)23(36-27(41)29(30,31)32)28-10-15-5-16(11-28)7-17(6-15)12-28/h14-23H,2-12H2,1H3,(H,34,38)(H,35,39)(H,36,41)/t14?,15?,16?,17?,18-,19-,20+,21+,22?,23+,28?/m0/s1
InChIKeyUBYKFRPMCATKQH-AALWYGLESA-N
XLogP2.41
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.65
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 170010651) is (1R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC1C[C@@H]2C[C@H]1C(C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)N2C(=O)[C@@H](NC(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (1R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is UBYKFRPMCATKQH-AALWYGLESA-N. The full InChI is InChI=1S/C29H38F3N5O4/c1-14-4-20-9-21(14)22(25(39)35-19(13-33)8-18-2-3-34-24(18)38)37(20)26(40)23(36-27(41)29(30,31)32)28-10-15-5-16(11-28)7-17(6-15)12-28/h14-23H,2-12H2,1H3,(H,34,38)(H,35,39)(H,36,41)/t14?,15?,16?,17?,18-,19-,20+,21+,22?,23+,28?/m0/s1.
What are the key properties of (1R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 577.65 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2-[(2S)-2-(1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 170010651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).