(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

C27H29F3N4O7S — CID 66918527

IUPAC(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cnn(CC4(C)COC4)c3)cc2C(F)(F)F)C[C@]1(C(=O)O)C1CC1(C#N)C(N)=O
InChIInChI=1S/C27H29F3N4O7S/c1-24(13-41-14-24)12-34-10-16(9-33-34)15-3-4-19(18(5-15)27(28,29)30)42(38,39)17-6-21(40-2)26(7-17,23(36)37)20-8-25(20,11-31)22(32)35/h3-5,9-10,17,20-21H,6-8,12-14H2,1-2H3,(H2,32,35)(H,36,37)/t17-,20?,21+,25?,26+/m1/s1
InChIKeyXROIOTYRWGZQIO-RCGLHYGDSA-N
MW610.61 g/mol
LogP2.64
Rot. Bonds9

About (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (PubChem CID 66918527) has the molecular formula C27H29F3N4O7S and a molecular weight of 610.61 g/mol. Its IUPAC name is (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
PubChem CID66918527
Molecular FormulaC27H29F3N4O7S
Molecular Weight610.61 g/mol
Exact Mass610.17
IUPAC Name(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cnn(CC4(C)COC4)c3)cc2C(F)(F)F)C[C@]1(C(=O)O)C1CC1(C#N)C(N)=O
InChIInChI=1S/C27H29F3N4O7S/c1-24(13-41-14-24)12-34-10-16(9-33-34)15-3-4-19(18(5-15)27(28,29)30)42(38,39)17-6-21(40-2)26(7-17,23(36)37)20-8-25(20,11-31)22(32)35/h3-5,9-10,17,20-21H,6-8,12-14H2,1-2H3,(H2,32,35)(H,36,37)/t17-,20?,21+,25?,26+/m1/s1
InChIKeyXROIOTYRWGZQIO-RCGLHYGDSA-N
XLogP2.64
TPSA174.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.61
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(5-chloro-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
CID 66918619
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 66918689
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 66918588
(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
CID 66918740
(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-ethoxy-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 66918417
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
CID 66918750
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 66918448
(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide;(1S,2S,4S)-N-(1-cyanocyclopropyl)-4-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxamide
CID 158618493
2-[4-[4-(3-methoxycyclopentyl)sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-methylacetamide
CID 91418699
methyl 2-[4-[4-[(1R,3R,4R)-3-[(1-cyanocyclopropyl)carbamoyl]-4-methoxycyclopentyl]sulfonyl-3-(trifluoromethyl)phenyl]pyrazol-1-yl]acetate
CID 59619500
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-2-(3,3-difluoroazetidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 87204723
(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-[(4-chloro-3-fluorophenyl)methoxy]-4-(2-chlorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 66918598

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (CID 66918527) is (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is CO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cnn(CC4(C)COC4)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)-2-methoxy-4-[4-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is XROIOTYRWGZQIO-RCGLHYGDSA-N. The full InChI is InChI=1S/C27H29F3N4O7S/c1-24(13-41-14-24)12-34-10-16(9-33-34)15-3-4-19(18(5-15)27(28,29)30)42(38,39)17-6-21(40-2)26(7-17,23(36)37)20-8-25(20,11-31)22(32)35/h3-5,9-10,17,20-21H,6-8,12-14H2,1-2H3,(H2,32,35)(H,36,37)/t17-,20?,21+,25?,26+/m1/s1.
What are the key properties of (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 610.61 g/mol, XLogP of 2.64, 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)-2-methoxy-4-[4-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).