5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-2-carboxylic acid

C20H15ClFN7O3 — CID 59460574

IUPAC5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cn1
InChIInChI=1S/C20H15ClFN7O3/c21-12-5-10(1-3-13(12)22)6-25-19(30)17-15-16(26-9-27-17)18(29-28-15)24-8-11-2-4-14(20(31)32)23-7-11/h1-5,7,9H,6,8H2,(H,25,30)(H,31,32)(H2,24,28,29)
InChIKeyLZBODHABPSCSCV-UHFFFAOYSA-N
MW455.84 g/mol
LogP2.78
Rot. Bonds7

About 5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-2-carboxylic acid

5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 59460574) has the molecular formula C20H15ClFN7O3 and a molecular weight of 455.84 g/mol. Its IUPAC name is 5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-2-carboxylic acid
PubChem CID59460574
Molecular FormulaC20H15ClFN7O3
Molecular Weight455.84 g/mol
Exact Mass455.09
IUPAC Name5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cn1
InChIInChI=1S/C20H15ClFN7O3/c21-12-5-10(1-3-13(12)22)6-25-19(30)17-15-16(26-9-27-17)18(29-28-15)24-8-11-2-4-14(20(31)32)23-7-11/h1-5,7,9H,6,8H2,(H,25,30)(H,31,32)(H2,24,28,29)
InChIKeyLZBODHABPSCSCV-UHFFFAOYSA-N
XLogP2.78
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.84
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-2-carboxylic acid (CID 59460574) is 5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cn1.
What is the InChIKey of 5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is LZBODHABPSCSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN7O3/c21-12-5-10(1-3-13(12)22)6-25-19(30)17-15-16(26-9-27-17)18(29-28-15)24-8-11-2-4-14(20(31)32)23-7-11/h1-5,7,9H,6,8H2,(H,25,30)(H,31,32)(H2,24,28,29).
What are the key properties of 5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-2-carboxylic acid?
5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 455.84 g/mol, XLogP of 2.78, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59460574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).