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

C22H18ClFN6O2 — CID 146662030

IUPAC(2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-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)ccc4F)nc3c2)CCN1
InChIInChI=1S/C22H18ClFN6O2/c23-12-1-2-16(24)14(7-12)21-15(10-27-29-21)17-3-4-18-19(28-17)8-13(9-26-18)30-6-5-25-20(11-30)22(31)32/h1-4,7-10,20,25H,5-6,11H2,(H,27,29)(H,31,32)/t20-/m0/s1
InChIKeyYVABNGTYZQBOHD-FQEVSTJZSA-N
MW452.88 g/mol
LogP3.34
Rot. Bonds4

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

(2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid (PubChem CID 146662030) has the molecular formula C22H18ClFN6O2 and a molecular weight of 452.88 g/mol. Its IUPAC name is (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid
PubChem CID146662030
Molecular FormulaC22H18ClFN6O2
Molecular Weight452.88 g/mol
Exact Mass452.12
IUPAC Name(2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-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)ccc4F)nc3c2)CCN1
InChIInChI=1S/C22H18ClFN6O2/c23-12-1-2-16(24)14(7-12)21-15(10-27-29-21)17-3-4-18-19(28-17)8-13(9-26-18)30-6-5-25-20(11-30)22(31)32/h1-4,7-10,20,25H,5-6,11H2,(H,27,29)(H,31,32)/t20-/m0/s1
InChIKeyYVABNGTYZQBOHD-FQEVSTJZSA-N
XLogP3.34
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.88
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid (CID 146662030) is (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-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)ccc4F)nc3c2)CCN1.
What is the InChIKey of (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid?
The InChIKey is YVABNGTYZQBOHD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18ClFN6O2/c23-12-1-2-16(24)14(7-12)21-15(10-27-29-21)17-3-4-18-19(28-17)8-13(9-26-18)30-6-5-25-20(11-30)22(31)32/h1-4,7-10,20,25H,5-6,11H2,(H,27,29)(H,31,32)/t20-/m0/s1.
What are the key properties of (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid?
(2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid has a molecular weight of 452.88 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[6-[5-(5-chloro-2-fluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-2-carboxylic acid is sourced from PubChem (CID 146662030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).