(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid

C25H27F3N4O6S — CID 66918532

IUPAC(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid
SMILESCC(C)O[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cnn(C)c3)cc2C(F)(F)F)C[C@]1(C(=O)O)C1CC1(C#N)C(N)=O
InChIInChI=1S/C25H27F3N4O6S/c1-13(2)38-20-7-16(8-24(20,22(34)35)19-9-23(19,12-29)21(30)33)39(36,37)18-5-4-14(6-17(18)25(26,27)28)15-10-31-32(3)11-15/h4-6,10-11,13,16,19-20H,7-9H2,1-3H3,(H2,30,33)(H,34,35)/t16-,19?,20+,23?,24+/m1/s1
InChIKeyKWUVDZLVZDPKTA-BCRJLQRRSA-N
MW568.57 g/mol
LogP2.92
Rot. Bonds8

About (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid

(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid (PubChem CID 66918532) has the molecular formula C25H27F3N4O6S and a molecular weight of 568.57 g/mol. Its IUPAC name is (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid
PubChem CID66918532
Molecular FormulaC25H27F3N4O6S
Molecular Weight568.57 g/mol
Exact Mass568.16
IUPAC Name(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid
SMILESCC(C)O[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cnn(C)c3)cc2C(F)(F)F)C[C@]1(C(=O)O)C1CC1(C#N)C(N)=O
InChIInChI=1S/C25H27F3N4O6S/c1-13(2)38-20-7-16(8-24(20,22(34)35)19-9-23(19,12-29)21(30)33)39(36,37)18-5-4-14(6-17(18)25(26,27)28)15-10-31-32(3)11-15/h4-6,10-11,13,16,19-20H,7-9H2,1-3H3,(H2,30,33)(H,34,35)/t16-,19?,20+,23?,24+/m1/s1
InChIKeyKWUVDZLVZDPKTA-BCRJLQRRSA-N
XLogP2.92
TPSA165.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.57
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid (CID 66918532) is (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid is CC(C)O[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cnn(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-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid?
The InChIKey is KWUVDZLVZDPKTA-BCRJLQRRSA-N. The full InChI is InChI=1S/C25H27F3N4O6S/c1-13(2)38-20-7-16(8-24(20,22(34)35)19-9-23(19,12-29)21(30)33)39(36,37)18-5-4-14(6-17(18)25(26,27)28)15-10-31-32(3)11-15/h4-6,10-11,13,16,19-20H,7-9H2,1-3H3,(H2,30,33)(H,34,35)/t16-,19?,20+,23?,24+/m1/s1.
What are the key properties of (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid?
(1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid has a molecular weight of 568.57 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).