(1S,2S,4S)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide

C23H24F3N5O5S — CID 59619281

IUPAC(1S,2S,4S)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
SMILESCO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cnn(CC(N)=O)c3)cc2C(F)(F)F)C[C@@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H24F3N5O5S/c1-36-18-8-15(7-16(18)21(33)30-22(12-27)4-5-22)37(34,35)19-3-2-13(6-17(19)23(24,25)26)14-9-29-31(10-14)11-20(28)32/h2-3,6,9-10,15-16,18H,4-5,7-8,11H2,1H3,(H2,28,32)(H,30,33)/t15-,16-,18-/m0/s1
InChIKeyMLJFPOFGVAULCE-BQFCYCMXSA-N
MW539.54 g/mol
LogP1.79
Rot. Bonds8

About (1S,2S,4S)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide

(1S,2S,4S)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide (PubChem CID 59619281) has the molecular formula C23H24F3N5O5S and a molecular weight of 539.54 g/mol. Its IUPAC name is (1S,2S,4S)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
PubChem CID59619281
Molecular FormulaC23H24F3N5O5S
Molecular Weight539.54 g/mol
Exact Mass539.15
IUPAC Name(1S,2S,4S)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
SMILESCO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cnn(CC(N)=O)c3)cc2C(F)(F)F)C[C@@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H24F3N5O5S/c1-36-18-8-15(7-16(18)21(33)30-22(12-27)4-5-22)37(34,35)19-3-2-13(6-17(19)23(24,25)26)14-9-29-31(10-14)11-20(28)32/h2-3,6,9-10,15-16,18H,4-5,7-8,11H2,1H3,(H2,28,32)(H,30,33)/t15-,16-,18-/m0/s1
InChIKeyMLJFPOFGVAULCE-BQFCYCMXSA-N
XLogP1.79
TPSA157.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,2S,4S)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide?
The IUPAC name of (1S,2S,4S)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide (CID 59619281) is (1S,2S,4S)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2S,4S)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide?
The canonical SMILES for (1S,2S,4S)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide is CO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cnn(CC(N)=O)c3)cc2C(F)(F)F)C[C@@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of (1S,2S,4S)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide?
The InChIKey is MLJFPOFGVAULCE-BQFCYCMXSA-N. The full InChI is InChI=1S/C23H24F3N5O5S/c1-36-18-8-15(7-16(18)21(33)30-22(12-27)4-5-22)37(34,35)19-3-2-13(6-17(19)23(24,25)26)14-9-29-31(10-14)11-20(28)32/h2-3,6,9-10,15-16,18H,4-5,7-8,11H2,1H3,(H2,28,32)(H,30,33)/t15-,16-,18-/m0/s1.
What are the key properties of (1S,2S,4S)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide?
(1S,2S,4S)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide has a molecular weight of 539.54 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-4-[4-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide is sourced from PubChem (CID 59619281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).