N-[(3R)-2'-(2-cyclopropylethyl)-4'-oxo-6-(3-propan-2-yloxyazetidin-1-yl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide

C28H37N5O5S — CID 146607351

IUPACN-[(3R)-2'-(2-cyclopropylethyl)-4'-oxo-6-(3-propan-2-yloxyazetidin-1-yl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCC(C)OC1CN(c2ccc3c(c2)CC[C@@]32Cc3nn(CCC4CC4)c(NC(=O)CS(C)(=O)=O)c3C(=O)N2)C1
InChIInChI=1S/C28H37N5O5S/c1-17(2)38-21-14-32(15-21)20-6-7-22-19(12-20)8-10-28(22)13-23-25(27(35)30-28)26(29-24(34)16-39(3,36)37)33(31-23)11-9-18-4-5-18/h6-7,12,17-18,21H,4-5,8-11,13-16H2,1-3H3,(H,29,34)(H,30,35)/t28-/m1/s1
InChIKeyPIPZFLZJGAQGLS-MUUNZHRXSA-N
MW555.70 g/mol
LogP2.41
Rot. Bonds9

About N-[(3R)-2'-(2-cyclopropylethyl)-4'-oxo-6-(3-propan-2-yloxyazetidin-1-yl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide

N-[(3R)-2'-(2-cyclopropylethyl)-4'-oxo-6-(3-propan-2-yloxyazetidin-1-yl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (PubChem CID 146607351) has the molecular formula C28H37N5O5S and a molecular weight of 555.70 g/mol. Its IUPAC name is N-[(3R)-2'-(2-cyclopropylethyl)-4'-oxo-6-(3-propan-2-yloxyazetidin-1-yl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(3R)-2'-(2-cyclopropylethyl)-4'-oxo-6-(3-propan-2-yloxyazetidin-1-yl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
PubChem CID146607351
Molecular FormulaC28H37N5O5S
Molecular Weight555.70 g/mol
Exact Mass555.25
IUPAC NameN-[(3R)-2'-(2-cyclopropylethyl)-4'-oxo-6-(3-propan-2-yloxyazetidin-1-yl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide
SMILESCC(C)OC1CN(c2ccc3c(c2)CC[C@@]32Cc3nn(CCC4CC4)c(NC(=O)CS(C)(=O)=O)c3C(=O)N2)C1
InChIInChI=1S/C28H37N5O5S/c1-17(2)38-21-14-32(15-21)20-6-7-22-19(12-20)8-10-28(22)13-23-25(27(35)30-28)26(29-24(34)16-39(3,36)37)33(31-23)11-9-18-4-5-18/h6-7,12,17-18,21H,4-5,8-11,13-16H2,1-3H3,(H,29,34)(H,30,35)/t28-/m1/s1
InChIKeyPIPZFLZJGAQGLS-MUUNZHRXSA-N
XLogP2.41
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.70
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-2'-(2-cyclopropylethyl)-4'-oxo-6-(3-propan-2-yloxyazetidin-1-yl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(3R)-2'-(2-cyclopropylethyl)-4'-oxo-6-(3-propan-2-yloxyazetidin-1-yl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide (CID 146607351) is N-[(3R)-2'-(2-cyclopropylethyl)-4'-oxo-6-(3-propan-2-yloxyazetidin-1-yl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[(3R)-2'-(2-cyclopropylethyl)-4'-oxo-6-(3-propan-2-yloxyazetidin-1-yl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(3R)-2'-(2-cyclopropylethyl)-4'-oxo-6-(3-propan-2-yloxyazetidin-1-yl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is CC(C)OC1CN(c2ccc3c(c2)CC[C@@]32Cc3nn(CCC4CC4)c(NC(=O)CS(C)(=O)=O)c3C(=O)N2)C1.
What is the InChIKey of N-[(3R)-2'-(2-cyclopropylethyl)-4'-oxo-6-(3-propan-2-yloxyazetidin-1-yl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
The InChIKey is PIPZFLZJGAQGLS-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H37N5O5S/c1-17(2)38-21-14-32(15-21)20-6-7-22-19(12-20)8-10-28(22)13-23-25(27(35)30-28)26(29-24(34)16-39(3,36)37)33(31-23)11-9-18-4-5-18/h6-7,12,17-18,21H,4-5,8-11,13-16H2,1-3H3,(H,29,34)(H,30,35)/t28-/m1/s1.
What are the key properties of N-[(3R)-2'-(2-cyclopropylethyl)-4'-oxo-6-(3-propan-2-yloxyazetidin-1-yl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide?
N-[(3R)-2'-(2-cyclopropylethyl)-4'-oxo-6-(3-propan-2-yloxyazetidin-1-yl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide has a molecular weight of 555.70 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-2'-(2-cyclopropylethyl)-4'-oxo-6-(3-propan-2-yloxyazetidin-1-yl)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 146607351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).