N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide

C28H29FN6O4S — CID 138626398

IUPACN-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2CCNS(=O)(=O)c2ccccc2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H29FN6O4S/c1-18(36)28-25-12-20(21-14-30-19(2)31-15-21)8-9-26(25)35(33-28)17-27(37)34-16-22(29)13-23(34)10-11-32-40(38,39)24-6-4-3-5-7-24/h3-9,12,14-15,22-23,32H,10-11,13,16-17H2,1-2H3/t22-,23-/m1/s1
InChIKeyRYNWKHPFHAJXIF-DHIUTWEWSA-N
MW564.64 g/mol
LogP3.31
Rot. Bonds9

About N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide

N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide (PubChem CID 138626398) has the molecular formula C28H29FN6O4S and a molecular weight of 564.64 g/mol. Its IUPAC name is N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide
PubChem CID138626398
Molecular FormulaC28H29FN6O4S
Molecular Weight564.64 g/mol
Exact Mass564.20
IUPAC NameN-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2CCNS(=O)(=O)c2ccccc2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H29FN6O4S/c1-18(36)28-25-12-20(21-14-30-19(2)31-15-21)8-9-26(25)35(33-28)17-27(37)34-16-22(29)13-23(34)10-11-32-40(38,39)24-6-4-3-5-7-24/h3-9,12,14-15,22-23,32H,10-11,13,16-17H2,1-2H3/t22-,23-/m1/s1
InChIKeyRYNWKHPFHAJXIF-DHIUTWEWSA-N
XLogP3.31
TPSA127.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide (CID 138626398) is N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2CCNS(=O)(=O)c2ccccc2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide?
The InChIKey is RYNWKHPFHAJXIF-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H29FN6O4S/c1-18(36)28-25-12-20(21-14-30-19(2)31-15-21)8-9-26(25)35(33-28)17-27(37)34-16-22(29)13-23(34)10-11-32-40(38,39)24-6-4-3-5-7-24/h3-9,12,14-15,22-23,32H,10-11,13,16-17H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide?
N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide has a molecular weight of 564.64 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 138626398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).