(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid

C31H32ClFN4O3 — CID 146235754

IUPAC(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCOCc1nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc2c1-c1ccccc1C(C)C
InChIInChI=1S/C31H32ClFN4O3/c1-18(2)20-9-5-6-10-21(20)27-26(17-40-4)34-30(37-14-13-36(31(38)39)16-19(37)3)23-15-24(32)28(35-29(23)27)22-11-7-8-12-25(22)33/h5-12,15,18-19H,13-14,16-17H2,1-4H3,(H,38,39)/t19-/m0/s1
InChIKeyRGJVLCBUPBLVSI-IBGZPJMESA-N
MW563.07 g/mol
LogP7.21
Rot. Bonds6

About (3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 146235754) has the molecular formula C31H32ClFN4O3 and a molecular weight of 563.07 g/mol. Its IUPAC name is (3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID146235754
Molecular FormulaC31H32ClFN4O3
Molecular Weight563.07 g/mol
Exact Mass562.21
IUPAC Name(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCOCc1nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc2c1-c1ccccc1C(C)C
InChIInChI=1S/C31H32ClFN4O3/c1-18(2)20-9-5-6-10-21(20)27-26(17-40-4)34-30(37-14-13-36(31(38)39)16-19(37)3)23-15-24(32)28(35-29(23)27)22-11-7-8-12-25(22)33/h5-12,15,18-19H,13-14,16-17H2,1-4H3,(H,38,39)/t19-/m0/s1
InChIKeyRGJVLCBUPBLVSI-IBGZPJMESA-N
XLogP7.21
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.07
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid (CID 146235754) is (3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid is COCc1nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc2c1-c1ccccc1C(C)C.
What is the InChIKey of (3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is RGJVLCBUPBLVSI-IBGZPJMESA-N. The full InChI is InChI=1S/C31H32ClFN4O3/c1-18(2)20-9-5-6-10-21(20)27-26(17-40-4)34-30(37-14-13-36(31(38)39)16-19(37)3)23-15-24(32)28(35-29(23)27)22-11-7-8-12-25(22)33/h5-12,15,18-19H,13-14,16-17H2,1-4H3,(H,38,39)/t19-/m0/s1.
What are the key properties of (3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 563.07 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146235754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).