(2S)-4,4-difluoro-1-[2-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

C25H29F5N4O — CID 11375381

IUPAC(2S)-4,4-difluoro-1-[2-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC12CC3CC(C1)CC(NCc1ccc(C(F)(F)F)cc1)(C3)C2
InChIInChI=1S/C25H29F5N4O/c26-24(27)10-20(11-31)34(15-24)21(35)13-33-23-8-17-5-18(9-23)7-22(6-17,14-23)32-12-16-1-3-19(4-2-16)25(28,29)30/h1-4,17-18,20,32-33H,5-10,12-15H2/t17?,18?,20-,22?,23?/m0/s1
InChIKeyMXSFRPSCPXWNAW-NBOGHBIUSA-N
MW496.52 g/mol
LogP4.24
Rot. Bonds6

About (2S)-4,4-difluoro-1-[2-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-4,4-difluoro-1-[2-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11375381) has the molecular formula C25H29F5N4O and a molecular weight of 496.52 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[2-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[2-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11375381
Molecular FormulaC25H29F5N4O
Molecular Weight496.52 g/mol
Exact Mass496.23
IUPAC Name(2S)-4,4-difluoro-1-[2-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC12CC3CC(C1)CC(NCc1ccc(C(F)(F)F)cc1)(C3)C2
InChIInChI=1S/C25H29F5N4O/c26-24(27)10-20(11-31)34(15-24)21(35)13-33-23-8-17-5-18(9-23)7-22(6-17,14-23)32-12-16-1-3-19(4-2-16)25(28,29)30/h1-4,17-18,20,32-33H,5-10,12-15H2/t17?,18?,20-,22?,23?/m0/s1
InChIKeyMXSFRPSCPXWNAW-NBOGHBIUSA-N
XLogP4.24
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4,4-difluoro-1-[2-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-4,4-difluoro-1-[2-[[3-[(3-nitrophenyl)methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;(2S)-4,4-difluoro-1-[2-[[3-(pyrimidin-2-ylamino)-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 159739521
(5S,7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[4-(trifluoromethyl)phenyl]adamantane-1-sulfonamide
CID 140529304
4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide
CID 138683758
4-[[[3-[(4-cyanophenyl)methylamino]-1-adamantyl]amino]methyl]benzonitrile
CID 170205622
N-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide
CID 163651152
4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 138683730
N-[3-[[2-[2-(2H-azirin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide
CID 123752639
N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide
CID 11526482
N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide
CID 11952719
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]pyridine-4-carboxamide
CID 154976259
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]pyridine-4-carboxamide
CID 152717066
N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide
CID 73022158

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[2-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-4,4-difluoro-1-[2-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11375381) is (2S)-4,4-difluoro-1-[2-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-4,4-difluoro-1-[2-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-4,4-difluoro-1-[2-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC12CC3CC(C1)CC(NCc1ccc(C(F)(F)F)cc1)(C3)C2.
What is the InChIKey of (2S)-4,4-difluoro-1-[2-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is MXSFRPSCPXWNAW-NBOGHBIUSA-N. The full InChI is InChI=1S/C25H29F5N4O/c26-24(27)10-20(11-31)34(15-24)21(35)13-33-23-8-17-5-18(9-23)7-22(6-17,14-23)32-12-16-1-3-19(4-2-16)25(28,29)30/h1-4,17-18,20,32-33H,5-10,12-15H2/t17?,18?,20-,22?,23?/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[2-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-4,4-difluoro-1-[2-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 496.52 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[2-[[3-[[4-(trifluoromethyl)phenyl]methylamino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11375381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).