(5S,7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[4-(trifluoromethyl)phenyl]adamantane-1-sulfonamide

C24H29F3N4O3S — CID 140529304

IUPAC(5S,7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[4-(trifluoromethyl)phenyl]adamantane-1-sulfonamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@@H](C1)CC(S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)(C3)C2
InChIInChI=1S/C24H29F3N4O3S/c25-24(26,27)18-3-5-19(6-4-18)30-35(33,34)23-11-16-8-17(12-23)10-22(9-16,15-23)29-14-21(32)31-7-1-2-20(31)13-28/h3-6,16-17,20,29-30H,1-2,7-12,14-15H2/t16-,17-,20-,22?,23?/m0/s1
InChIKeyVYMLRCJTHZWBPD-PHFMLFEMSA-N
MW510.58 g/mol
LogP3.64
Rot. Bonds6

About (5S,7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[4-(trifluoromethyl)phenyl]adamantane-1-sulfonamide

(5S,7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[4-(trifluoromethyl)phenyl]adamantane-1-sulfonamide (PubChem CID 140529304) has the molecular formula C24H29F3N4O3S and a molecular weight of 510.58 g/mol. Its IUPAC name is (5S,7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[4-(trifluoromethyl)phenyl]adamantane-1-sulfonamide.

Molecular Properties

Compound Name(5S,7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[4-(trifluoromethyl)phenyl]adamantane-1-sulfonamide
PubChem CID140529304
Molecular FormulaC24H29F3N4O3S
Molecular Weight510.58 g/mol
Exact Mass510.19
IUPAC Name(5S,7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[4-(trifluoromethyl)phenyl]adamantane-1-sulfonamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@@H](C1)CC(S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)(C3)C2
InChIInChI=1S/C24H29F3N4O3S/c25-24(26,27)18-3-5-19(6-4-18)30-35(33,34)23-11-16-8-17(12-23)10-22(9-16,15-23)29-14-21(32)31-7-1-2-20(31)13-28/h3-6,16-17,20,29-30H,1-2,7-12,14-15H2/t16-,17-,20-,22?,23?/m0/s1
InChIKeyVYMLRCJTHZWBPD-PHFMLFEMSA-N
XLogP3.64
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-1-[2-[[3-(sulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
CID 73004552
N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]-5-methyl-2-(trifluoromethyl)furan-3-sulfonamide
CID 73022158
N-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-methylsulfonylbenzenesulfonamide
CID 11526482
(2S)-2-cyano-1-[2-[[3-(dimethylsulfamoylamino)-1-adamantyl]amino]acetyl]pyrrolidine
CID 11517119
N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-phenylbenzenesulfonamide
CID 54673343
N-[3-[[2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide
CID 163651152
N-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-adamantyl]pyridine-3-sulfonamide
CID 70829549
3-cyano-N-[3-[[2-[(2R)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]benzenesulfonamide
CID 54673519
(2S)-1-[2-[(3-ethylsulfanyl-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 175972282
(2S)-1-[2-[[(7S)-3-ethylsulfanyl-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 174235978
(2S)-1-[2-[[3-[(4-bromopyrimidin-2-yl)amino]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 87450478
N-[3-[[2-[2-(2H-azirin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]-4-(trifluoromethyl)benzenesulfonamide
CID 123752639

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[4-(trifluoromethyl)phenyl]adamantane-1-sulfonamide?
The IUPAC name of (5S,7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[4-(trifluoromethyl)phenyl]adamantane-1-sulfonamide (CID 140529304) is (5S,7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[4-(trifluoromethyl)phenyl]adamantane-1-sulfonamide.
What is the SMILES notation for (5S,7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[4-(trifluoromethyl)phenyl]adamantane-1-sulfonamide?
The canonical SMILES for (5S,7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[4-(trifluoromethyl)phenyl]adamantane-1-sulfonamide is N#C[C@@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@@H](C1)CC(S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)(C3)C2.
What is the InChIKey of (5S,7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[4-(trifluoromethyl)phenyl]adamantane-1-sulfonamide?
The InChIKey is VYMLRCJTHZWBPD-PHFMLFEMSA-N. The full InChI is InChI=1S/C24H29F3N4O3S/c25-24(26,27)18-3-5-19(6-4-18)30-35(33,34)23-11-16-8-17(12-23)10-22(9-16,15-23)29-14-21(32)31-7-1-2-20(31)13-28/h3-6,16-17,20,29-30H,1-2,7-12,14-15H2/t16-,17-,20-,22?,23?/m0/s1.
What are the key properties of (5S,7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[4-(trifluoromethyl)phenyl]adamantane-1-sulfonamide?
(5S,7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[4-(trifluoromethyl)phenyl]adamantane-1-sulfonamide has a molecular weight of 510.58 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[4-(trifluoromethyl)phenyl]adamantane-1-sulfonamide is sourced from PubChem (CID 140529304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).