5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde

C35H32Cl2N4O — CID 126655726

IUPAC5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde
SMILESO=Cc1cncc(CN2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)c1
InChIInChI=1S/C35H32Cl2N4O/c36-29-6-1-25(2-7-29)34(26-3-8-30(37)9-4-26)28-5-12-33-32(18-28)35(41(39-33)31-10-11-31)27-13-15-40(16-14-27)21-23-17-24(22-42)20-38-19-23/h1-9,12,17-20,22,27,31,34H,10-11,13-16,21H2
InChIKeyCCVVBSLFTWDILT-UHFFFAOYSA-N
MW595.57 g/mol
LogP8.45
Rot. Bonds8

About 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde

5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde (PubChem CID 126655726) has the molecular formula C35H32Cl2N4O and a molecular weight of 595.57 g/mol. Its IUPAC name is 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde
PubChem CID126655726
Molecular FormulaC35H32Cl2N4O
Molecular Weight595.57 g/mol
Exact Mass594.20
IUPAC Name5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde
SMILESO=Cc1cncc(CN2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)c1
InChIInChI=1S/C35H32Cl2N4O/c36-29-6-1-25(2-7-29)34(26-3-8-30(37)9-4-26)28-5-12-33-32(18-28)35(41(39-33)31-10-11-31)27-13-15-40(16-14-27)21-23-17-24(22-42)20-38-19-23/h1-9,12,17-20,22,27,31,34H,10-11,13-16,21H2
InChIKeyCCVVBSLFTWDILT-UHFFFAOYSA-N
XLogP8.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.57
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-Chlorophenyl)-[2-(4-chlorophenyl)-4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 137645707
4-[4-[5-[Bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]benzamide
CID 126617071
5-[[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 126617182
4-[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]benzamide
CID 126617209
3-[[4-[5-[Bis(4-chlorophenyl)methyl]-1-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]benzamide
CID 126617211
6-[[4-[5-[Bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 132471101
[1-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-quinolin-6-ylmethanone
CID 132468725
3-Chloro-2-(4-pyridin-3-ylphenyl)indazole-7-carboxamide
CID 56646474
2-chloro-N-[7-[1-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-1H-indazol-6-yl]pyridine-4-carboxamide
CID 57686835
3-[2-(4-Chlorophenyl)pyrazolo[1,5-a]pyridin-5-yl]benzaldehyde
CID 86675961
2-chloro-N-[7-[1-[3-(4-chlorophenyl)prop-2-enyl]piperidin-4-yl]-1H-indazol-6-yl]pyridine-4-carboxamide
CID 91013651
(6-Chloropyridazin-4-yl)-[3-(1-ethyl-5-methylindol-2-yl)piperidin-1-yl]methanone
CID 118111944

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde?
The IUPAC name of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde (CID 126655726) is 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde?
The canonical SMILES for 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde is O=Cc1cncc(CN2CCC(c3c4cc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)ccc4nn3C3CC3)CC2)c1.
What is the InChIKey of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde?
The InChIKey is CCVVBSLFTWDILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N4O/c36-29-6-1-25(2-7-29)34(26-3-8-30(37)9-4-26)28-5-12-33-32(18-28)35(41(39-33)31-10-11-31)27-13-15-40(16-14-27)21-23-17-24(22-42)20-38-19-23/h1-9,12,17-20,22,27,31,34H,10-11,13-16,21H2.
What are the key properties of 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde?
5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde has a molecular weight of 595.57 g/mol, XLogP of 8.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5-[bis(4-chlorophenyl)methyl]-2-cyclopropylindazol-3-yl]piperidin-1-yl]methyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 126655726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).