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

C27H27FN4O5S — CID 90444668

IUPAC2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)CC2c2cccnc2)cc1
InChIInChI=1S/C27H27FN4O5S/c1-17(2)37-21-6-8-22(9-7-21)38(35,36)31-16-20(13-25(31)18-4-3-11-29-15-18)32-26-12-19(28)5-10-23(26)24(30-32)14-27(33)34/h3-12,15,17,20,25H,13-14,16H2,1-2H3,(H,33,34)/t20-,25?/m1/s1
InChIKeyDHFBKIONSOEULQ-VGOKPJQXSA-N
MW538.60 g/mol
LogP4.36
Rot. Bonds8

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

2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90444668) has the molecular formula C27H27FN4O5S and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID90444668
Molecular FormulaC27H27FN4O5S
Molecular Weight538.60 g/mol
Exact Mass538.17
IUPAC Name2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(F)cc43)CC2c2cccnc2)cc1
InChIInChI=1S/C27H27FN4O5S/c1-17(2)37-21-6-8-22(9-7-21)38(35,36)31-16-20(13-25(31)18-4-3-11-29-15-18)32-26-12-19(28)5-10-23(26)24(30-32)14-27(33)34/h3-12,15,17,20,25H,13-14,16H2,1-2H3,(H,33,34)/t20-,25?/m1/s1
InChIKeyDHFBKIONSOEULQ-VGOKPJQXSA-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)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90444668) is 2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-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)CC2c2cccnc2)cc1.
What is the InChIKey of 2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is DHFBKIONSOEULQ-VGOKPJQXSA-N. The full InChI is InChI=1S/C27H27FN4O5S/c1-17(2)37-21-6-8-22(9-7-21)38(35,36)31-16-20(13-25(31)18-4-3-11-29-15-18)32-26-12-19(28)5-10-23(26)24(30-32)14-27(33)34/h3-12,15,17,20,25H,13-14,16H2,1-2H3,(H,33,34)/t20-,25?/m1/s1.
What are the key properties of 2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[6-fluoro-1-[(3R)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-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)-1-(4-propan-2-yloxyphenyl)sulfonyl-5-pyridin-3-ylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90444668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).