2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid

C27H33FN4O5S — CID 130305552

IUPAC2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(F)c(C5CCCC5)c43)C2)cn1
InChIInChI=1S/C27H33FN4O5S/c1-16(2)37-24-11-8-19(13-29-24)38(35,36)31-14-17(3)23(15-31)32-27-20(22(30-32)12-25(33)34)9-10-21(28)26(27)18-6-4-5-7-18/h8-11,13,16-18,23H,4-7,12,14-15H2,1-3H3,(H,33,34)/t17-,23+/m1/s1
InChIKeyZKRATYFEMKFRSY-HXOBKFHXSA-N
MW544.65 g/mol
LogP4.52
Rot. Bonds8

About 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid

2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid (PubChem CID 130305552) has the molecular formula C27H33FN4O5S and a molecular weight of 544.65 g/mol. Its IUPAC name is 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
PubChem CID130305552
Molecular FormulaC27H33FN4O5S
Molecular Weight544.65 g/mol
Exact Mass544.22
IUPAC Name2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid
SMILESCC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(F)c(C5CCCC5)c43)C2)cn1
InChIInChI=1S/C27H33FN4O5S/c1-16(2)37-24-11-8-19(13-29-24)38(35,36)31-14-17(3)23(15-31)32-27-20(22(30-32)12-25(33)34)9-10-21(28)26(27)18-6-4-5-7-18/h8-11,13,16-18,23H,4-7,12,14-15H2,1-3H3,(H,33,34)/t17-,23+/m1/s1
InChIKeyZKRATYFEMKFRSY-HXOBKFHXSA-N
XLogP4.52
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The IUPAC name of 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid (CID 130305552) is 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid.
What is the SMILES notation for 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The canonical SMILES for 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid is CC(C)Oc1ccc(S(=O)(=O)N2C[C@@H](C)[C@@H](n3nc(CC(=O)O)c4ccc(F)c(C5CCCC5)c43)C2)cn1.
What is the InChIKey of 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid?
The InChIKey is ZKRATYFEMKFRSY-HXOBKFHXSA-N. The full InChI is InChI=1S/C27H33FN4O5S/c1-16(2)37-24-11-8-19(13-29-24)38(35,36)31-14-17(3)23(15-31)32-27-20(22(30-32)12-25(33)34)9-10-21(28)26(27)18-6-4-5-7-18/h8-11,13,16-18,23H,4-7,12,14-15H2,1-3H3,(H,33,34)/t17-,23+/m1/s1.
What are the key properties of 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid?
2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid has a molecular weight of 544.65 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-cyclopentyl-6-fluoro-1-[(3R,4R)-4-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]indazol-3-yl]acetic acid is sourced from PubChem (CID 130305552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).