1-[4-[(2R)-1-oxo-3-[(1R)-3-oxocyclopentyl]-1-(pyrazin-2-ylamino)propan-2-yl]phenyl]cyclopropane-1-sulfinic acid

C21H23N3O4S — CID 174540439

IUPAC1-[4-[(2R)-1-oxo-3-[(1R)-3-oxocyclopentyl]-1-(pyrazin-2-ylamino)propan-2-yl]phenyl]cyclopropane-1-sulfinic acid
SMILESO=C1CC[C@H](C[C@@H](C(=O)Nc2cnccn2)c2ccc(C3(S(=O)O)CC3)cc2)C1
InChIInChI=1S/C21H23N3O4S/c25-17-6-1-14(11-17)12-18(20(26)24-19-13-22-9-10-23-19)15-2-4-16(5-3-15)21(7-8-21)29(27)28/h2-5,9-10,13-14,18H,1,6-8,11-12H2,(H,27,28)(H,23,24,26)/t14-,18+/m0/s1
InChIKeyPJWIXXPDQBNAGS-KBXCAEBGSA-N
MW413.50 g/mol
LogP3.17
Rot. Bonds7

About 1-[4-[(2R)-1-oxo-3-[(1R)-3-oxocyclopentyl]-1-(pyrazin-2-ylamino)propan-2-yl]phenyl]cyclopropane-1-sulfinic acid

1-[4-[(2R)-1-oxo-3-[(1R)-3-oxocyclopentyl]-1-(pyrazin-2-ylamino)propan-2-yl]phenyl]cyclopropane-1-sulfinic acid (PubChem CID 174540439) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-[4-[(2R)-1-oxo-3-[(1R)-3-oxocyclopentyl]-1-(pyrazin-2-ylamino)propan-2-yl]phenyl]cyclopropane-1-sulfinic acid.

Molecular Properties

Compound Name1-[4-[(2R)-1-oxo-3-[(1R)-3-oxocyclopentyl]-1-(pyrazin-2-ylamino)propan-2-yl]phenyl]cyclopropane-1-sulfinic acid
PubChem CID174540439
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name1-[4-[(2R)-1-oxo-3-[(1R)-3-oxocyclopentyl]-1-(pyrazin-2-ylamino)propan-2-yl]phenyl]cyclopropane-1-sulfinic acid
SMILESO=C1CC[C@H](C[C@@H](C(=O)Nc2cnccn2)c2ccc(C3(S(=O)O)CC3)cc2)C1
InChIInChI=1S/C21H23N3O4S/c25-17-6-1-14(11-17)12-18(20(26)24-19-13-22-9-10-23-19)15-2-4-16(5-3-15)21(7-8-21)29(27)28/h2-5,9-10,13-14,18H,1,6-8,11-12H2,(H,27,28)(H,23,24,26)/t14-,18+/m0/s1
InChIKeyPJWIXXPDQBNAGS-KBXCAEBGSA-N
XLogP3.17
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(5-chloropyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide
CID 143834579
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)-N-pyrazin-2-ylpropanamide
CID 21093931
(2R)-N-(5-cyanopyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide
CID 143834554
5-[[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoyl]amino]-N,N-dimethylpyrazine-2-carboxamide
CID 143834525
[4-[3-cyclopentyl-1-[(5-methoxycarbonyl-2-pyridinyl)amino]-1-oxopropan-2-yl]phenyl]methanesulfinic acid
CID 174382331
N-(5-bromopyrazin-2-yl)-2-(3-chloro-4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide
CID 10029482
N-[1-(2-hydroxyethyl)pyrazol-3-yl]-3-(3-oxocyclopentyl)-2-[3-(trifluoromethyl)phenyl]propanamide
CID 77237537
2-cyclopropyl-2-phenyl-N-pyrazin-2-ylacetamide
CID 75508710
(2R)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide
CID 143125890
6-[[3-cyclopentyl-2-(4-phenoxyphenyl)propanoyl]amino]pyridine-3-carboxylic acid
CID 10274300
3-cyclopentyl-2-(4-nitrophenyl)-N-pyrimidin-4-ylpropanamide
CID 22315324
N-[1-(3-hydroxypropyl)pyrazol-3-yl]-3-[(1R)-3-oxocyclopentyl]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 67188073

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-1-oxo-3-[(1R)-3-oxocyclopentyl]-1-(pyrazin-2-ylamino)propan-2-yl]phenyl]cyclopropane-1-sulfinic acid?
The IUPAC name of 1-[4-[(2R)-1-oxo-3-[(1R)-3-oxocyclopentyl]-1-(pyrazin-2-ylamino)propan-2-yl]phenyl]cyclopropane-1-sulfinic acid (CID 174540439) is 1-[4-[(2R)-1-oxo-3-[(1R)-3-oxocyclopentyl]-1-(pyrazin-2-ylamino)propan-2-yl]phenyl]cyclopropane-1-sulfinic acid.
What is the SMILES notation for 1-[4-[(2R)-1-oxo-3-[(1R)-3-oxocyclopentyl]-1-(pyrazin-2-ylamino)propan-2-yl]phenyl]cyclopropane-1-sulfinic acid?
The canonical SMILES for 1-[4-[(2R)-1-oxo-3-[(1R)-3-oxocyclopentyl]-1-(pyrazin-2-ylamino)propan-2-yl]phenyl]cyclopropane-1-sulfinic acid is O=C1CC[C@H](C[C@@H](C(=O)Nc2cnccn2)c2ccc(C3(S(=O)O)CC3)cc2)C1.
What is the InChIKey of 1-[4-[(2R)-1-oxo-3-[(1R)-3-oxocyclopentyl]-1-(pyrazin-2-ylamino)propan-2-yl]phenyl]cyclopropane-1-sulfinic acid?
The InChIKey is PJWIXXPDQBNAGS-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H23N3O4S/c25-17-6-1-14(11-17)12-18(20(26)24-19-13-22-9-10-23-19)15-2-4-16(5-3-15)21(7-8-21)29(27)28/h2-5,9-10,13-14,18H,1,6-8,11-12H2,(H,27,28)(H,23,24,26)/t14-,18+/m0/s1.
What are the key properties of 1-[4-[(2R)-1-oxo-3-[(1R)-3-oxocyclopentyl]-1-(pyrazin-2-ylamino)propan-2-yl]phenyl]cyclopropane-1-sulfinic acid?
1-[4-[(2R)-1-oxo-3-[(1R)-3-oxocyclopentyl]-1-(pyrazin-2-ylamino)propan-2-yl]phenyl]cyclopropane-1-sulfinic acid has a molecular weight of 413.50 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-1-oxo-3-[(1R)-3-oxocyclopentyl]-1-(pyrazin-2-ylamino)propan-2-yl]phenyl]cyclopropane-1-sulfinic acid is sourced from PubChem (CID 174540439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).