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

C29H31F2N3O5S — CID 163750531

IUPAC2-[6-(cyclopenta-1,3-dien-1-ylmethyl)-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(CC5=CC=CC5)cc43)C[C@@H]2C(F)F)cc1
InChIInChI=1S/C29H31F2N3O5S/c1-18(2)39-22-8-10-23(11-9-22)40(37,38)33-17-21(15-27(33)29(30)31)34-26-14-20(13-19-5-3-4-6-19)7-12-24(26)25(32-34)16-28(35)36/h3-5,7-12,14,18,21,27,29H,6,13,15-17H2,1-2H3,(H,35,36)/t21-,27-/m1/s1
InChIKeyLPPGHWZIFLEZAC-JIPXPUAJSA-N
MW571.65 g/mol
LogP5.15
Rot. Bonds10

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

2-[6-(cyclopenta-1,3-dien-1-ylmethyl)-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 163750531) has the molecular formula C29H31F2N3O5S and a molecular weight of 571.65 g/mol. Its IUPAC name is 2-[6-(cyclopenta-1,3-dien-1-ylmethyl)-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(cyclopenta-1,3-dien-1-ylmethyl)-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID163750531
Molecular FormulaC29H31F2N3O5S
Molecular Weight571.65 g/mol
Exact Mass571.20
IUPAC Name2-[6-(cyclopenta-1,3-dien-1-ylmethyl)-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(CC5=CC=CC5)cc43)C[C@@H]2C(F)F)cc1
InChIInChI=1S/C29H31F2N3O5S/c1-18(2)39-22-8-10-23(11-9-22)40(37,38)33-17-21(15-27(33)29(30)31)34-26-14-20(13-19-5-3-4-6-19)7-12-24(26)25(32-34)16-28(35)36/h3-5,7-12,14,18,21,27,29H,6,13,15-17H2,1-2H3,(H,35,36)/t21-,27-/m1/s1
InChIKeyLPPGHWZIFLEZAC-JIPXPUAJSA-N
XLogP5.15
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-(cyclopenta-1,3-dien-1-ylmethyl)-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclopenta-1,3-dien-1-ylmethyl)-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[6-(cyclopenta-1,3-dien-1-ylmethyl)-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 163750531) is 2-[6-(cyclopenta-1,3-dien-1-ylmethyl)-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-(cyclopenta-1,3-dien-1-ylmethyl)-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[6-(cyclopenta-1,3-dien-1-ylmethyl)-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(CC5=CC=CC5)cc43)C[C@@H]2C(F)F)cc1.
What is the InChIKey of 2-[6-(cyclopenta-1,3-dien-1-ylmethyl)-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is LPPGHWZIFLEZAC-JIPXPUAJSA-N. The full InChI is InChI=1S/C29H31F2N3O5S/c1-18(2)39-22-8-10-23(11-9-22)40(37,38)33-17-21(15-27(33)29(30)31)34-26-14-20(13-19-5-3-4-6-19)7-12-24(26)25(32-34)16-28(35)36/h3-5,7-12,14,18,21,27,29H,6,13,15-17H2,1-2H3,(H,35,36)/t21-,27-/m1/s1.
What are the key properties of 2-[6-(cyclopenta-1,3-dien-1-ylmethyl)-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[6-(cyclopenta-1,3-dien-1-ylmethyl)-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 571.65 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclopenta-1,3-dien-1-ylmethyl)-1-[(3R,5R)-5-(difluoromethyl)-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 163750531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).