7-fluoro-3-iodo-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazole

C21H23FIN3O3S — CID 90444440

IUPAC7-fluoro-3-iodo-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazole
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(I)c4cccc(F)c43)C2)cc1
InChIInChI=1S/C21H23FIN3O3S/c1-13(2)29-15-7-9-16(10-8-15)30(27,28)25-11-14(3)19(12-25)26-20-17(21(23)24-26)5-4-6-18(20)22/h4-10,13-14,19H,11-12H2,1-3H3/t14-,19+/m1/s1
InChIKeyBTHFQVVXZNFJPR-KUHUBIRLSA-N
MW543.40 g/mol
LogP4.45
Rot. Bonds5

About 7-fluoro-3-iodo-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazole

7-fluoro-3-iodo-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazole (PubChem CID 90444440) has the molecular formula C21H23FIN3O3S and a molecular weight of 543.40 g/mol. Its IUPAC name is 7-fluoro-3-iodo-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazole.

Molecular Properties

Compound Name7-fluoro-3-iodo-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazole
PubChem CID90444440
Molecular FormulaC21H23FIN3O3S
Molecular Weight543.40 g/mol
Exact Mass543.05
IUPAC Name7-fluoro-3-iodo-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazole
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(I)c4cccc(F)c43)C2)cc1
InChIInChI=1S/C21H23FIN3O3S/c1-13(2)29-15-7-9-16(10-8-15)30(27,28)25-11-14(3)19(12-25)26-20-17(21(23)24-26)5-4-6-18(20)22/h4-10,13-14,19H,11-12H2,1-3H3/t14-,19+/m1/s1
InChIKeyBTHFQVVXZNFJPR-KUHUBIRLSA-N
XLogP4.45
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.40
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-[1,3]dioxolo[4,5-f]indazol-3-yl]acetic acid
CID 90444576
1-(2-fluorophenyl)-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 113076622
1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-3-amine
CID 110868064
2-[1-[(3R,4R)-1-(4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444614
1-[(2-fluorophenyl)methyl]-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 113074094
2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 130305531
2-[6-chloro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444560
2-[1-[(3R,4R)-4-(2,2-difluoroethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]-6-fluoroindazol-3-yl]acetic acid
CID 90444510
2-[6-fluoro-1-[(3R,4R)-1-(4-propan-2-yloxyphenyl)sulfonyl-4-propylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90444504
2-[7-chloro-3-[1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indol-1-yl]acetaldehyde
CID 88933218
3-[[1-[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]methyl]-1,2,4-oxadiazolidin-5-one
CID 138403338
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
CID 82844575

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-iodo-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazole?
The IUPAC name of 7-fluoro-3-iodo-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazole (CID 90444440) is 7-fluoro-3-iodo-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazole.
What is the SMILES notation for 7-fluoro-3-iodo-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazole?
The canonical SMILES for 7-fluoro-3-iodo-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazole is CC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(I)c4cccc(F)c43)C2)cc1.
What is the InChIKey of 7-fluoro-3-iodo-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazole?
The InChIKey is BTHFQVVXZNFJPR-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H23FIN3O3S/c1-13(2)29-15-7-9-16(10-8-15)30(27,28)25-11-14(3)19(12-25)26-20-17(21(23)24-26)5-4-6-18(20)22/h4-10,13-14,19H,11-12H2,1-3H3/t14-,19+/m1/s1.
What are the key properties of 7-fluoro-3-iodo-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazole?
7-fluoro-3-iodo-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazole has a molecular weight of 543.40 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-iodo-1-[(3R,4R)-4-methyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazole is sourced from PubChem (CID 90444440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).