[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid

C20H22F3N5O5S2 — CID 146571440

IUPAC[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid
SMILESCC(C)(O)c1ncc(S(=O)(=NC(=O)Nc2c3c(nc(C(F)(F)F)c2C2CC2)CCC3)NC(=O)O)s1
InChIInChI=1S/C20H22F3N5O5S2/c1-19(2,32)16-24-8-12(34-16)35(33,28-18(30)31)27-17(29)26-14-10-4-3-5-11(10)25-15(20(21,22)23)13(14)9-6-7-9/h8-9,32H,3-7H2,1-2H3,(H,30,31)(H2,25,26,27,28,29,33)
InChIKeyIALRFPGHXIPRTO-UHFFFAOYSA-N
MW533.55 g/mol
LogP4.39
Rot. Bonds5

About [N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid

[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid (PubChem CID 146571440) has the molecular formula C20H22F3N5O5S2 and a molecular weight of 533.55 g/mol. Its IUPAC name is [N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid.

Molecular Properties

Compound Name[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid
PubChem CID146571440
Molecular FormulaC20H22F3N5O5S2
Molecular Weight533.55 g/mol
Exact Mass533.10
IUPAC Name[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid
SMILESCC(C)(O)c1ncc(S(=O)(=NC(=O)Nc2c3c(nc(C(F)(F)F)c2C2CC2)CCC3)NC(=O)O)s1
InChIInChI=1S/C20H22F3N5O5S2/c1-19(2,32)16-24-8-12(34-16)35(33,28-18(30)31)27-17(29)26-14-10-4-3-5-11(10)25-15(20(21,22)23)13(14)9-6-7-9/h8-9,32H,3-7H2,1-2H3,(H,30,31)(H2,25,26,27,28,29,33)
InChIKeyIALRFPGHXIPRTO-UHFFFAOYSA-N
XLogP4.39
TPSA153.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid?
The IUPAC name of [N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid (CID 146571440) is [N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid.
What is the SMILES notation for [N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid?
The canonical SMILES for [N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid is CC(C)(O)c1ncc(S(=O)(=NC(=O)Nc2c3c(nc(C(F)(F)F)c2C2CC2)CCC3)NC(=O)O)s1.
What is the InChIKey of [N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid?
The InChIKey is IALRFPGHXIPRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O5S2/c1-19(2,32)16-24-8-12(34-16)35(33,28-18(30)31)27-17(29)26-14-10-4-3-5-11(10)25-15(20(21,22)23)13(14)9-6-7-9/h8-9,32H,3-7H2,1-2H3,(H,30,31)(H2,25,26,27,28,29,33).
What are the key properties of [N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid?
[N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid has a molecular weight of 533.55 g/mol, XLogP of 4.39, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[[3-cyclopropyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamoyl]-S-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonimidoyl]carbamic acid is sourced from PubChem (CID 146571440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).