(2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid

C22H17ClF2N6O2 — CID 146661786

IUPAC(2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)c(F)cc4F)nc3c2)CCN1
InChIInChI=1S/C22H17ClF2N6O2/c23-14-6-12(15(24)7-16(14)25)21-13(9-28-30-21)17-1-2-18-19(29-17)5-11(8-27-18)31-4-3-26-20(10-31)22(32)33/h1-2,5-9,20,26H,3-4,10H2,(H,28,30)(H,32,33)/t20-/m1/s1
InChIKeyLKNJMGBFROOPTI-HXUWFJFHSA-N
MW470.87 g/mol
LogP3.48
Rot. Bonds4

About (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid

(2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid (PubChem CID 146661786) has the molecular formula C22H17ClF2N6O2 and a molecular weight of 470.87 g/mol. Its IUPAC name is (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid
PubChem CID146661786
Molecular FormulaC22H17ClF2N6O2
Molecular Weight470.87 g/mol
Exact Mass470.11
IUPAC Name(2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)c(F)cc4F)nc3c2)CCN1
InChIInChI=1S/C22H17ClF2N6O2/c23-14-6-12(15(24)7-16(14)25)21-13(9-28-30-21)17-1-2-18-19(29-17)5-11(8-27-18)31-4-3-26-20(10-31)22(32)33/h1-2,5-9,20,26H,3-4,10H2,(H,28,30)(H,32,33)/t20-/m1/s1
InChIKeyLKNJMGBFROOPTI-HXUWFJFHSA-N
XLogP3.48
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.87
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid (CID 146661786) is (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid is O=C(O)[C@H]1CN(c2cnc3ccc(-c4cn[nH]c4-c4cc(Cl)c(F)cc4F)nc3c2)CCN1.
What is the InChIKey of (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid?
The InChIKey is LKNJMGBFROOPTI-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H17ClF2N6O2/c23-14-6-12(15(24)7-16(14)25)21-13(9-28-30-21)17-1-2-18-19(29-17)5-11(8-27-18)31-4-3-26-20(10-31)22(32)33/h1-2,5-9,20,26H,3-4,10H2,(H,28,30)(H,32,33)/t20-/m1/s1.
What are the key properties of (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid?
(2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid has a molecular weight of 470.87 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid is sourced from PubChem (CID 146661786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).