(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid

C26H28F3N5O7S — CID 66918524

IUPAC(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
SMILESCO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cnn(CC(=O)N(C)C)c3)cc2C(F)(F)F)C[C@]1(C(=O)O)C1CC1(C#N)C(N)=O
InChIInChI=1S/C26H28F3N5O7S/c1-33(2)21(35)12-34-11-15(10-32-34)14-4-5-18(17(6-14)26(27,28)29)42(39,40)16-7-20(41-3)25(8-16,23(37)38)19-9-24(19,13-30)22(31)36/h4-6,10-11,16,19-20H,7-9,12H2,1-3H3,(H2,31,36)(H,37,38)/t16-,19?,20+,24?,25+/m1/s1
InChIKeyRNURALKDXRBMTF-AJIPMJCQSA-N
MW611.60 g/mol
LogP1.69
Rot. Bonds9

About (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid

(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid (PubChem CID 66918524) has the molecular formula C26H28F3N5O7S and a molecular weight of 611.60 g/mol. Its IUPAC name is (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
PubChem CID66918524
Molecular FormulaC26H28F3N5O7S
Molecular Weight611.60 g/mol
Exact Mass611.17
IUPAC Name(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
SMILESCO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cnn(CC(=O)N(C)C)c3)cc2C(F)(F)F)C[C@]1(C(=O)O)C1CC1(C#N)C(N)=O
InChIInChI=1S/C26H28F3N5O7S/c1-33(2)21(35)12-34-11-15(10-32-34)14-4-5-18(17(6-14)26(27,28)29)42(39,40)16-7-20(41-3)25(8-16,23(37)38)19-9-24(19,13-30)22(31)36/h4-6,10-11,16,19-20H,7-9,12H2,1-3H3,(H2,31,36)(H,37,38)/t16-,19?,20+,24?,25+/m1/s1
InChIKeyRNURALKDXRBMTF-AJIPMJCQSA-N
XLogP1.69
TPSA185.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.60
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid (CID 66918524) is (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid is CO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cnn(CC(=O)N(C)C)c3)cc2C(F)(F)F)C[C@]1(C(=O)O)C1CC1(C#N)C(N)=O.
What is the InChIKey of (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
The InChIKey is RNURALKDXRBMTF-AJIPMJCQSA-N. The full InChI is InChI=1S/C26H28F3N5O7S/c1-33(2)21(35)12-34-11-15(10-32-34)14-4-5-18(17(6-14)26(27,28)29)42(39,40)16-7-20(41-3)25(8-16,23(37)38)19-9-24(19,13-30)22(31)36/h4-6,10-11,16,19-20H,7-9,12H2,1-3H3,(H2,31,36)(H,37,38)/t16-,19?,20+,24?,25+/m1/s1.
What are the key properties of (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid?
(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid has a molecular weight of 611.60 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).