(3S)-3-[(1R)-1-[6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one

C24H28N4O4S — CID 158598222

IUPAC(3S)-3-[(1R)-1-[6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
SMILESCc1cc(-c2cc3nn(C)cc3c(O[C@H](C)[C@H]3CCC(=O)C3)n2)ccc1N1CCCS1(=O)=O
InChIInChI=1S/C24H28N4O4S/c1-15-11-18(6-8-23(15)28-9-4-10-33(28,30)31)21-13-22-20(14-27(3)26-22)24(25-21)32-16(2)17-5-7-19(29)12-17/h6,8,11,13-14,16-17H,4-5,7,9-10,12H2,1-3H3/t16-,17+/m1/s1
InChIKeyUNOWQASLGKFTGP-SJORKVTESA-N
MW468.58 g/mol
LogP3.62
Rot. Bonds5

About (3S)-3-[(1R)-1-[6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one

(3S)-3-[(1R)-1-[6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one (PubChem CID 158598222) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
PubChem CID158598222
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name(3S)-3-[(1R)-1-[6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
SMILESCc1cc(-c2cc3nn(C)cc3c(O[C@H](C)[C@H]3CCC(=O)C3)n2)ccc1N1CCCS1(=O)=O
InChIInChI=1S/C24H28N4O4S/c1-15-11-18(6-8-23(15)28-9-4-10-33(28,30)31)21-13-22-20(14-27(3)26-22)24(25-21)32-16(2)17-5-7-19(29)12-17/h6,8,11,13-14,16-17H,4-5,7,9-10,12H2,1-3H3/t16-,17+/m1/s1
InChIKeyUNOWQASLGKFTGP-SJORKVTESA-N
XLogP3.62
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[(1R)-1-[6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one with MolForge

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Related Compounds

2-[1-[(3R,4R)-1-[(6-ethoxy-3-pyridinyl)sulfonyl]-4-methylpyrrolidin-3-yl]-5-methylindazol-3-yl]acetic acid
CID 90274016
2-[1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444535
US9914735, Example 62
CID 118401279
US9914735, Example 71
CID 118401283
2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 130305552
(4S)-4-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]heptan-2-one
CID 138656025
(3S)-3-[(1R)-1-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
CID 147171561
(3S)-3-[(1R)-1-[2-methyl-6-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
CID 149022270
(3S)-3-[(1R)-1-[6-[6-(difluoromethyl)-3-pyridinyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
CID 149214933
(3S)-3-[(1R)-1-[6-[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
CID 157496344
(3S)-3-[(1R)-1-[6-[1-(difluoromethyl)pyrazol-4-yl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
CID 161262990
(3S)-3-[(1R)-1-[2-methyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one
CID 161562702

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one (CID 158598222) is (3S)-3-[(1R)-1-[6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one is Cc1cc(-c2cc3nn(C)cc3c(O[C@H](C)[C@H]3CCC(=O)C3)n2)ccc1N1CCCS1(=O)=O.
What is the InChIKey of (3S)-3-[(1R)-1-[6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
The InChIKey is UNOWQASLGKFTGP-SJORKVTESA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-15-11-18(6-8-23(15)28-9-4-10-33(28,30)31)21-13-22-20(14-27(3)26-22)24(25-21)32-16(2)17-5-7-19(29)12-17/h6,8,11,13-14,16-17H,4-5,7,9-10,12H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one?
(3S)-3-[(1R)-1-[6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one has a molecular weight of 468.58 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylphenyl]-2-methylpyrazolo[4,3-c]pyridin-4-yl]oxyethyl]cyclopentan-1-one is sourced from PubChem (CID 158598222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).