6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

C34H29FN6O5 — CID 164571087

IUPAC6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESCN(C)C(=O)c1cc(-c2ccc(-c3ccc(C(=O)N4CCN(c5ccc(C(=O)O)nn5)CC4)cc3F)cn2)c2ccccc2c1O
InChIInChI=1S/C34H29FN6O5/c1-39(2)33(44)26-18-25(23-5-3-4-6-24(23)31(26)42)28-10-8-21(19-36-28)22-9-7-20(17-27(22)35)32(43)41-15-13-40(14-16-41)30-12-11-29(34(45)46)37-38-30/h3-12,17-19,42H,13-16H2,1-2H3,(H,45,46)
InChIKeyJNZUTWMZGJDFND-UHFFFAOYSA-N
MW620.64 g/mol
LogP4.57
Rot. Bonds6

About 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid

6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 164571087) has the molecular formula C34H29FN6O5 and a molecular weight of 620.64 g/mol. Its IUPAC name is 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
PubChem CID164571087
Molecular FormulaC34H29FN6O5
Molecular Weight620.64 g/mol
Exact Mass620.22
IUPAC Name6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESCN(C)C(=O)c1cc(-c2ccc(-c3ccc(C(=O)N4CCN(c5ccc(C(=O)O)nn5)CC4)cc3F)cn2)c2ccccc2c1O
InChIInChI=1S/C34H29FN6O5/c1-39(2)33(44)26-18-25(23-5-3-4-6-24(23)31(26)42)28-10-8-21(19-36-28)22-9-7-20(17-27(22)35)32(43)41-15-13-40(14-16-41)30-12-11-29(34(45)46)37-38-30/h3-12,17-19,42H,13-16H2,1-2H3,(H,45,46)
InChIKeyJNZUTWMZGJDFND-UHFFFAOYSA-N
XLogP4.57
TPSA140.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.64
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

CID 164571039
CID 164571039
CID 167167630
CID 167167630
CID 169102494
CID 169102494
CID 169272548
CID 169272548
CID 169272864
CID 169272864
CID 170406164
CID 170406164
CID 178064503
CID 178064503
CID 178064757
CID 178064757
CID 136607617
CID 136607617
CID 154598774
CID 154598774
CID 155091876
CID 155091876
CID 164571037
CID 164571037

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid (CID 164571087) is 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is CN(C)C(=O)c1cc(-c2ccc(-c3ccc(C(=O)N4CCN(c5ccc(C(=O)O)nn5)CC4)cc3F)cn2)c2ccccc2c1O.
What is the InChIKey of 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is JNZUTWMZGJDFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN6O5/c1-39(2)33(44)26-18-25(23-5-3-4-6-24(23)31(26)42)28-10-8-21(19-36-28)22-9-7-20(17-27(22)35)32(43)41-15-13-40(14-16-41)30-12-11-29(34(45)46)37-38-30/h3-12,17-19,42H,13-16H2,1-2H3,(H,45,46).
What are the key properties of 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 620.64 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 164571087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).