(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid

C40H32ClN5O3 — CID 170170822

IUPAC(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESN#Cc1ccc(Cl)c(-c2ccc3c(c2)c(NC(=O)[C@@H]2CCCN(C(=O)O)C2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C40H32ClN5O3/c41-35-20-18-27(25-42)23-33(35)28-19-21-36-34(24-28)37(43-38(47)29-11-10-22-45(26-29)39(48)49)44-46(36)40(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-9,12-21,23-24,29H,10-11,22,26H2,(H,48,49)(H,43,44,47)/t29-/m1/s1
InChIKeyZCTNDUYQLNVSHW-GDLZYMKVSA-N
MW666.18 g/mol
LogP8.40
Rot. Bonds7

About (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid

(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 170170822) has the molecular formula C40H32ClN5O3 and a molecular weight of 666.18 g/mol. Its IUPAC name is (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
PubChem CID170170822
Molecular FormulaC40H32ClN5O3
Molecular Weight666.18 g/mol
Exact Mass665.22
IUPAC Name(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESN#Cc1ccc(Cl)c(-c2ccc3c(c2)c(NC(=O)[C@@H]2CCCN(C(=O)O)C2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C40H32ClN5O3/c41-35-20-18-27(25-42)23-33(35)28-19-21-36-34(24-28)37(43-38(47)29-11-10-22-45(26-29)39(48)49)44-46(36)40(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-9,12-21,23-24,29H,10-11,22,26H2,(H,48,49)(H,43,44,47)/t29-/m1/s1
InChIKeyZCTNDUYQLNVSHW-GDLZYMKVSA-N
XLogP8.40
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.18
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

(3S)-3-[[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170326
(3R)-3-[[5-(2-chloro-4-hydroxyphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170441
(3R)-3-[[5-(2-chloro-5-propan-2-yloxycarbonylphenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170231
tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169208602
(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]-2-(2,2-dimethylpropanoyloxymethyl)piperidine-1-carboxylic acid
CID 170169956
tert-butyl (3R)-3-[[5-[2-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169208590
tert-butyl (3R)-3-[[5-(4-amino-2-chlorophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169207941
cyclopentyl 5-(2-chloro-5-cyanophenyl)-3-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]indazole-1-carboxylate
CID 169207861
N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide
CID 169207808
3-(3-amino-1-tritylindazol-5-yl)-4-chlorobenzonitrile
CID 169208282
N-[5-(2,6-dichlorophenyl)-1-tritylindazol-3-yl]-4-(dimethylamino)cyclohexane-1-carboxamide
CID 169208467
N-[5-(4-fluorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide
CID 169208403

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid (CID 170170822) is (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid is N#Cc1ccc(Cl)c(-c2ccc3c(c2)c(NC(=O)[C@@H]2CCCN(C(=O)O)C2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is ZCTNDUYQLNVSHW-GDLZYMKVSA-N. The full InChI is InChI=1S/C40H32ClN5O3/c41-35-20-18-27(25-42)23-33(35)28-19-21-36-34(24-28)37(43-38(47)29-11-10-22-45(26-29)39(48)49)44-46(36)40(30-12-4-1-5-13-30,31-14-6-2-7-15-31)32-16-8-3-9-17-32/h1-9,12-21,23-24,29H,10-11,22,26H2,(H,48,49)(H,43,44,47)/t29-/m1/s1.
What are the key properties of (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid?
(3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 666.18 g/mol, XLogP of 8.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-(2-chloro-5-cyanophenyl)-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170170822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).