1-[4-[2-[2-fluoro-4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride

C30H25ClFN5O4 — CID 90304283

IUPAC1-[4-[2-[2-fluoro-4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride
SMILESCl.NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C(=O)N4CCCCC4C(=O)O)cc3)c(F)c2)nc2ccncc12
InChIInChI=1S/C30H24FN5O4.ClH/c31-24-15-21(26-16-22(28(37)35-32)23-17-33-13-12-25(23)34-26)11-10-19(24)7-4-18-5-8-20(9-6-18)29(38)36-14-2-1-3-27(36)30(39)40;/h5-6,8-13,15-17,27H,1-3,14,32H2,(H,35,37)(H,39,40);1H
InChIKeyXALFPCCYSVTTLZ-UHFFFAOYSA-N
MW574.01 g/mol
LogP3.94
Rot. Bonds4

About 1-[4-[2-[2-fluoro-4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride

1-[4-[2-[2-fluoro-4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride (PubChem CID 90304283) has the molecular formula C30H25ClFN5O4 and a molecular weight of 574.01 g/mol. Its IUPAC name is 1-[4-[2-[2-fluoro-4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-[2-fluoro-4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride
PubChem CID90304283
Molecular FormulaC30H25ClFN5O4
Molecular Weight574.01 g/mol
Exact Mass573.16
IUPAC Name1-[4-[2-[2-fluoro-4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride
SMILESCl.NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C(=O)N4CCCCC4C(=O)O)cc3)c(F)c2)nc2ccncc12
InChIInChI=1S/C30H24FN5O4.ClH/c31-24-15-21(26-16-22(28(37)35-32)23-17-33-13-12-25(23)34-26)11-10-19(24)7-4-18-5-8-20(9-6-18)29(38)36-14-2-1-3-27(36)30(39)40;/h5-6,8-13,15-17,27H,1-3,14,32H2,(H,35,37)(H,39,40);1H
InChIKeyXALFPCCYSVTTLZ-UHFFFAOYSA-N
XLogP3.94
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.01
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-fluoro-4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[4-[2-[2-fluoro-4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride (CID 90304283) is 1-[4-[2-[2-fluoro-4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[4-[2-[2-fluoro-4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[4-[2-[2-fluoro-4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride is Cl.NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C(=O)N4CCCCC4C(=O)O)cc3)c(F)c2)nc2ccncc12.
What is the InChIKey of 1-[4-[2-[2-fluoro-4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride?
The InChIKey is XALFPCCYSVTTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN5O4.ClH/c31-24-15-21(26-16-22(28(37)35-32)23-17-33-13-12-25(23)34-26)11-10-19(24)7-4-18-5-8-20(9-6-18)29(38)36-14-2-1-3-27(36)30(39)40;/h5-6,8-13,15-17,27H,1-3,14,32H2,(H,35,37)(H,39,40);1H.
What are the key properties of 1-[4-[2-[2-fluoro-4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride?
1-[4-[2-[2-fluoro-4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride has a molecular weight of 574.01 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-fluoro-4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 90304283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).