2-[6-chloro-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid

C23H24ClF2N3O5S — CID 90444530

IUPAC2-[6-chloro-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(Cl)cc43)C[C@@H]2C(F)F)cc1
InChIInChI=1S/C23H24ClF2N3O5S/c1-13(2)34-16-4-6-17(7-5-16)35(32,33)28-12-15(10-21(28)23(25)26)29-20-9-14(24)3-8-18(20)19(27-29)11-22(30)31/h3-9,13,15,21,23H,10-12H2,1-2H3,(H,30,31)/t15-,21-/m1/s1
InChIKeyVRQRQBAMKQIAHZ-QVKFZJNVSA-N
MW527.98 g/mol
LogP4.37
Rot. Bonds8

About 2-[6-chloro-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[6-chloro-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 90444530) has the molecular formula C23H24ClF2N3O5S and a molecular weight of 527.98 g/mol. Its IUPAC name is 2-[6-chloro-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID90444530
Molecular FormulaC23H24ClF2N3O5S
Molecular Weight527.98 g/mol
Exact Mass527.11
IUPAC Name2-[6-chloro-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(Cl)cc43)C[C@@H]2C(F)F)cc1
InChIInChI=1S/C23H24ClF2N3O5S/c1-13(2)34-16-4-6-17(7-5-16)35(32,33)28-12-15(10-21(28)23(25)26)29-20-9-14(24)3-8-18(20)19(27-29)11-22(30)31/h3-9,13,15,21,23H,10-12H2,1-2H3,(H,30,31)/t15-,21-/m1/s1
InChIKeyVRQRQBAMKQIAHZ-QVKFZJNVSA-N
XLogP4.37
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.98
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 90444530) is 2-[6-chloro-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2C[C@H](n3nc(CC(=O)O)c4ccc(Cl)cc43)C[C@@H]2C(F)F)cc1.
What is the InChIKey of 2-[6-chloro-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is VRQRQBAMKQIAHZ-QVKFZJNVSA-N. The full InChI is InChI=1S/C23H24ClF2N3O5S/c1-13(2)34-16-4-6-17(7-5-16)35(32,33)28-12-15(10-21(28)23(25)26)29-20-9-14(24)3-8-18(20)19(27-29)11-22(30)31/h3-9,13,15,21,23H,10-12H2,1-2H3,(H,30,31)/t15-,21-/m1/s1.
What are the key properties of 2-[6-chloro-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[6-chloro-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 527.98 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 90444530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).