2-(1,3-dioxoisoindol-2-yl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)ethanesulfonamide

C35H34FN5O4S — CID 67197647

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)ethanesulfonamide
SMILESC[C@@H]1C2=C(CC[C@@H]2CN(CCc2ccccn2)S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C35H34FN5O4S/c1-23-31-21-38-41(28-13-11-26(36)12-14-28)32(31)20-24-9-10-25(33(23)24)22-39(17-15-27-6-4-5-16-37-27)46(44,45)19-18-40-34(42)29-7-2-3-8-30(29)35(40)43/h2-8,11-14,16,21,23,25H,9-10,15,17-20,22H2,1H3/t23-,25+/m0/s1
InChIKeyUXYYQINFNBJYOO-UKILVPOCSA-N
MW639.75 g/mol
LogP4.94
Rot. Bonds10

About 2-(1,3-dioxoisoindol-2-yl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)ethanesulfonamide

2-(1,3-dioxoisoindol-2-yl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)ethanesulfonamide (PubChem CID 67197647) has the molecular formula C35H34FN5O4S and a molecular weight of 639.75 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)ethanesulfonamide
PubChem CID67197647
Molecular FormulaC35H34FN5O4S
Molecular Weight639.75 g/mol
Exact Mass639.23
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)ethanesulfonamide
SMILESC[C@@H]1C2=C(CC[C@@H]2CN(CCc2ccccn2)S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C35H34FN5O4S/c1-23-31-21-38-41(28-13-11-26(36)12-14-28)32(31)20-24-9-10-25(33(23)24)22-39(17-15-27-6-4-5-16-37-27)46(44,45)19-18-40-34(42)29-7-2-3-8-30(29)35(40)43/h2-8,11-14,16,21,23,25H,9-10,15,17-20,22H2,1H3/t23-,25+/m0/s1
InChIKeyUXYYQINFNBJYOO-UKILVPOCSA-N
XLogP4.94
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.75
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)ethanesulfonamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)ethanesulfonamide (CID 67197647) is 2-(1,3-dioxoisoindol-2-yl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)ethanesulfonamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)ethanesulfonamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)ethanesulfonamide is C[C@@H]1C2=C(CC[C@@H]2CN(CCc2ccccn2)S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)Cc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)ethanesulfonamide?
The InChIKey is UXYYQINFNBJYOO-UKILVPOCSA-N. The full InChI is InChI=1S/C35H34FN5O4S/c1-23-31-21-38-41(28-13-11-26(36)12-14-28)32(31)20-24-9-10-25(33(23)24)22-39(17-15-27-6-4-5-16-37-27)46(44,45)19-18-40-34(42)29-7-2-3-8-30(29)35(40)43/h2-8,11-14,16,21,23,25H,9-10,15,17-20,22H2,1H3/t23-,25+/m0/s1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)ethanesulfonamide?
2-(1,3-dioxoisoindol-2-yl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)ethanesulfonamide has a molecular weight of 639.75 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-pyridin-2-ylethyl)ethanesulfonamide is sourced from PubChem (CID 67197647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).