2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]propanoic acid

C29H26F5N3O2 — CID 67021287

IUPAC2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]propanoic acid
SMILESCC(C(=O)O)[C@H]1CCCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(F)cc3F)cc2)C1
InChIInChI=1S/C29H26F5N3O2/c1-17(28(38)39)19-4-3-13-36(15-19)22-11-8-18(9-12-22)27-23-5-2-6-24(29(32,33)34)26(23)35-37(27)16-20-7-10-21(30)14-25(20)31/h2,5-12,14,17,19H,3-4,13,15-16H2,1H3,(H,38,39)/t17?,19-/m0/s1
InChIKeyDJDQDIXSVQYTAL-NNBQYGFHSA-N
MW543.54 g/mol
LogP6.99
Rot. Bonds6

About 2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]propanoic acid

2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]propanoic acid (PubChem CID 67021287) has the molecular formula C29H26F5N3O2 and a molecular weight of 543.54 g/mol. Its IUPAC name is 2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]propanoic acid
PubChem CID67021287
Molecular FormulaC29H26F5N3O2
Molecular Weight543.54 g/mol
Exact Mass543.19
IUPAC Name2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]propanoic acid
SMILESCC(C(=O)O)[C@H]1CCCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(F)cc3F)cc2)C1
InChIInChI=1S/C29H26F5N3O2/c1-17(28(38)39)19-4-3-13-36(15-19)22-11-8-18(9-12-22)27-23-5-2-6-24(29(32,33)34)26(23)35-37(27)16-20-7-10-21(30)14-25(20)31/h2,5-12,14,17,19H,3-4,13,15-16H2,1H3,(H,38,39)/t17?,19-/m0/s1
InChIKeyDJDQDIXSVQYTAL-NNBQYGFHSA-N
XLogP6.99
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.54
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]propanoic acid (CID 67021287) is 2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]propanoic acid is CC(C(=O)O)[C@H]1CCCN(c2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccc(F)cc3F)cc2)C1.
What is the InChIKey of 2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]propanoic acid?
The InChIKey is DJDQDIXSVQYTAL-NNBQYGFHSA-N. The full InChI is InChI=1S/C29H26F5N3O2/c1-17(28(38)39)19-4-3-13-36(15-19)22-11-8-18(9-12-22)27-23-5-2-6-24(29(32,33)34)26(23)35-37(27)16-20-7-10-21(30)14-25(20)31/h2,5-12,14,17,19H,3-4,13,15-16H2,1H3,(H,38,39)/t17?,19-/m0/s1.
What are the key properties of 2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]propanoic acid?
2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]propanoic acid has a molecular weight of 543.54 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[4-[2-[(2,4-difluorophenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 67021287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).