2-(2,6-difluorophenyl)-2-[3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidin-1-yl]acetic acid

C45H37F2N5O3 — CID 89499866

IUPAC2-(2,6-difluorophenyl)-2-[3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidin-1-yl]acetic acid
SMILESO=C(NC1CCCN(C(C(=O)O)c2c(F)cccc2F)C1)c1ccc2c(c1)c(-c1ccncc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H37F2N5O3/c46-37-19-10-20-38(47)40(37)42(44(54)55)51-27-11-18-35(29-51)49-43(53)31-21-22-39-36(28-31)41(30-23-25-48-26-24-30)50-52(39)45(32-12-4-1-5-13-32,33-14-6-2-7-15-33)34-16-8-3-9-17-34/h1-10,12-17,19-26,28,35,42H,11,18,27,29H2,(H,49,53)(H,54,55)
InChIKeyVYNLHZVNCRXSQZ-UHFFFAOYSA-N
MW733.82 g/mol
LogP8.24
Rot. Bonds10

About 2-(2,6-difluorophenyl)-2-[3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidin-1-yl]acetic acid

2-(2,6-difluorophenyl)-2-[3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidin-1-yl]acetic acid (PubChem CID 89499866) has the molecular formula C45H37F2N5O3 and a molecular weight of 733.82 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-2-[3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-2-[3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidin-1-yl]acetic acid
PubChem CID89499866
Molecular FormulaC45H37F2N5O3
Molecular Weight733.82 g/mol
Exact Mass733.29
IUPAC Name2-(2,6-difluorophenyl)-2-[3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidin-1-yl]acetic acid
SMILESO=C(NC1CCCN(C(C(=O)O)c2c(F)cccc2F)C1)c1ccc2c(c1)c(-c1ccncc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H37F2N5O3/c46-37-19-10-20-38(47)40(37)42(44(54)55)51-27-11-18-35(29-51)49-43(53)31-21-22-39-36(28-31)41(30-23-25-48-26-24-30)50-52(39)45(32-12-4-1-5-13-32,33-14-6-2-7-15-33)34-16-8-3-9-17-34/h1-10,12-17,19-26,28,35,42H,11,18,27,29H2,(H,49,53)(H,54,55)
InChIKeyVYNLHZVNCRXSQZ-UHFFFAOYSA-N
XLogP8.24
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.82
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-2-[3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidin-1-yl]acetic acid?
The IUPAC name of 2-(2,6-difluorophenyl)-2-[3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidin-1-yl]acetic acid (CID 89499866) is 2-(2,6-difluorophenyl)-2-[3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-(2,6-difluorophenyl)-2-[3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-(2,6-difluorophenyl)-2-[3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidin-1-yl]acetic acid is O=C(NC1CCCN(C(C(=O)O)c2c(F)cccc2F)C1)c1ccc2c(c1)c(-c1ccncc1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-2-[3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidin-1-yl]acetic acid?
The InChIKey is VYNLHZVNCRXSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37F2N5O3/c46-37-19-10-20-38(47)40(37)42(44(54)55)51-27-11-18-35(29-51)49-43(53)31-21-22-39-36(28-31)41(30-23-25-48-26-24-30)50-52(39)45(32-12-4-1-5-13-32,33-14-6-2-7-15-33)34-16-8-3-9-17-34/h1-10,12-17,19-26,28,35,42H,11,18,27,29H2,(H,49,53)(H,54,55).
What are the key properties of 2-(2,6-difluorophenyl)-2-[3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidin-1-yl]acetic acid?
2-(2,6-difluorophenyl)-2-[3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidin-1-yl]acetic acid has a molecular weight of 733.82 g/mol, XLogP of 8.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-2-[3-[(3-pyridin-4-yl-1-tritylindazole-5-carbonyl)amino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 89499866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).