1-(6-amino-3-pyridinyl)-6-chloro-7-[3-[2-hydroxyethyl(methyl)amino]pyrazol-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

C20H18ClN7O4 — CID 167509502

IUPAC1-(6-amino-3-pyridinyl)-6-chloro-7-[3-[2-hydroxyethyl(methyl)amino]pyrazol-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCN(CCO)c1ccn(-c2nc3c(cc2Cl)c(=O)c(C(=O)O)cn3-c2ccc(N)nc2)n1
InChIInChI=1S/C20H18ClN7O4/c1-26(6-7-29)16-4-5-28(25-16)19-14(21)8-12-17(30)13(20(31)32)10-27(18(12)24-19)11-2-3-15(22)23-9-11/h2-5,8-10,29H,6-7H2,1H3,(H2,22,23)(H,31,32)
InChIKeyUTOXNODTOVLLFQ-UHFFFAOYSA-N
MW455.86 g/mol
LogP1.33
Rot. Bonds6

About 1-(6-amino-3-pyridinyl)-6-chloro-7-[3-[2-hydroxyethyl(methyl)amino]pyrazol-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-(6-amino-3-pyridinyl)-6-chloro-7-[3-[2-hydroxyethyl(methyl)amino]pyrazol-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 167509502) has the molecular formula C20H18ClN7O4 and a molecular weight of 455.86 g/mol. Its IUPAC name is 1-(6-amino-3-pyridinyl)-6-chloro-7-[3-[2-hydroxyethyl(methyl)amino]pyrazol-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-amino-3-pyridinyl)-6-chloro-7-[3-[2-hydroxyethyl(methyl)amino]pyrazol-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID167509502
Molecular FormulaC20H18ClN7O4
Molecular Weight455.86 g/mol
Exact Mass455.11
IUPAC Name1-(6-amino-3-pyridinyl)-6-chloro-7-[3-[2-hydroxyethyl(methyl)amino]pyrazol-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCN(CCO)c1ccn(-c2nc3c(cc2Cl)c(=O)c(C(=O)O)cn3-c2ccc(N)nc2)n1
InChIInChI=1S/C20H18ClN7O4/c1-26(6-7-29)16-4-5-28(25-16)19-14(21)8-12-17(30)13(20(31)32)10-27(18(12)24-19)11-2-3-15(22)23-9-11/h2-5,8-10,29H,6-7H2,1H3,(H2,22,23)(H,31,32)
InChIKeyUTOXNODTOVLLFQ-UHFFFAOYSA-N
XLogP1.33
TPSA152.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.86
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3-pyridinyl)-6-chloro-7-[3-[2-hydroxyethyl(methyl)amino]pyrazol-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-(6-amino-3-pyridinyl)-6-chloro-7-[3-[2-hydroxyethyl(methyl)amino]pyrazol-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 167509502) is 1-(6-amino-3-pyridinyl)-6-chloro-7-[3-[2-hydroxyethyl(methyl)amino]pyrazol-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-(6-amino-3-pyridinyl)-6-chloro-7-[3-[2-hydroxyethyl(methyl)amino]pyrazol-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-(6-amino-3-pyridinyl)-6-chloro-7-[3-[2-hydroxyethyl(methyl)amino]pyrazol-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is CN(CCO)c1ccn(-c2nc3c(cc2Cl)c(=O)c(C(=O)O)cn3-c2ccc(N)nc2)n1.
What is the InChIKey of 1-(6-amino-3-pyridinyl)-6-chloro-7-[3-[2-hydroxyethyl(methyl)amino]pyrazol-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is UTOXNODTOVLLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O4/c1-26(6-7-29)16-4-5-28(25-16)19-14(21)8-12-17(30)13(20(31)32)10-27(18(12)24-19)11-2-3-15(22)23-9-11/h2-5,8-10,29H,6-7H2,1H3,(H2,22,23)(H,31,32).
What are the key properties of 1-(6-amino-3-pyridinyl)-6-chloro-7-[3-[2-hydroxyethyl(methyl)amino]pyrazol-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
1-(6-amino-3-pyridinyl)-6-chloro-7-[3-[2-hydroxyethyl(methyl)amino]pyrazol-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 455.86 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3-pyridinyl)-6-chloro-7-[3-[2-hydroxyethyl(methyl)amino]pyrazol-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 167509502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).