2-[6-fluoro-1-[(3R,5S)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-2-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid

C27H27FN4O5S — CID 90444672

IUPAC2-[6-fluoro-1-[(3R,5S)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-2-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)C[C@H]2c2ccccn2)cc1
InChIInChI=1S/C27H27FN4O5S/c1-17(2)37-20-7-9-21(10-8-20)38(35,36)31-16-19(14-26(31)23-5-3-4-12-29-23)32-25-13-18(28)6-11-22(25)24(30-32)15-27(33)34/h3-13,17,19,26H,14-16H2,1-2H3,(H,33,34)/t19-,26+/m1/s1
InChIKeyUGHQYLUEAFKBLO-BCHFMIIMSA-N
MW538.60 g/mol
LogP4.36
Rot. Bonds8

About 2-[6-fluoro-1-[(3R,5S)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-2-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[6-fluoro-1-[(3R,5S)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-2-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90444672) has the molecular formula C27H27FN4O5S and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-[6-fluoro-1-[(3R,5S)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-2-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-1-[(3R,5S)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-2-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID90444672
Molecular FormulaC27H27FN4O5S
Molecular Weight538.60 g/mol
Exact Mass538.17
IUPAC Name2-[6-fluoro-1-[(3R,5S)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-2-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)C[C@H]2c2ccccn2)cc1
InChIInChI=1S/C27H27FN4O5S/c1-17(2)37-20-7-9-21(10-8-20)38(35,36)31-16-19(14-26(31)23-5-3-4-12-29-23)32-25-13-18(28)6-11-22(25)24(30-32)15-27(33)34/h3-13,17,19,26H,14-16H2,1-2H3,(H,33,34)/t19-,26+/m1/s1
InChIKeyUGHQYLUEAFKBLO-BCHFMIIMSA-N
XLogP4.36
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-[(3R,5S)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-2-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-1-[(3R,5S)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-2-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90444672) is 2-[6-fluoro-1-[(3R,5S)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-2-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-1-[(3R,5S)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-2-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-1-[(3R,5S)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-2-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)C[C@H]2c2ccccn2)cc1.
What is the InChIKey of 2-[6-fluoro-1-[(3R,5S)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-2-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is UGHQYLUEAFKBLO-BCHFMIIMSA-N. The full InChI is InChI=1S/C27H27FN4O5S/c1-17(2)37-20-7-9-21(10-8-20)38(35,36)31-16-19(14-26(31)23-5-3-4-12-29-23)32-25-13-18(28)6-11-22(25)24(30-32)15-27(33)34/h3-13,17,19,26H,14-16H2,1-2H3,(H,33,34)/t19-,26+/m1/s1.
What are the key properties of 2-[6-fluoro-1-[(3R,5S)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-2-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[6-fluoro-1-[(3R,5S)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-2-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 538.60 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-1-[(3R,5S)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-2-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90444672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).