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

C27H25ClFN5O2 — CID 146235551

IUPAC(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCc1ccccc1-c1c(N)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc12
InChIInChI=1S/C27H25ClFN5O2/c1-15-7-3-4-8-17(15)22-24-19(13-20(28)23(31-24)18-9-5-6-10-21(18)29)26(32-25(22)30)34-12-11-33(27(35)36)14-16(34)2/h3-10,13,16H,11-12,14H2,1-2H3,(H2,30,32)(H,35,36)/t16-/m0/s1
InChIKeyOEVTYJFRCBDRBH-INIZCTEOSA-N
MW505.98 g/mol
LogP5.84
Rot. Bonds3

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

(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 146235551) has the molecular formula C27H25ClFN5O2 and a molecular weight of 505.98 g/mol. Its IUPAC name is (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID146235551
Molecular FormulaC27H25ClFN5O2
Molecular Weight505.98 g/mol
Exact Mass505.17
IUPAC Name(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCc1ccccc1-c1c(N)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc12
InChIInChI=1S/C27H25ClFN5O2/c1-15-7-3-4-8-17(15)22-24-19(13-20(28)23(31-24)18-9-5-6-10-21(18)29)26(32-25(22)30)34-12-11-33(27(35)36)14-16(34)2/h3-10,13,16H,11-12,14H2,1-2H3,(H2,30,32)(H,35,36)/t16-/m0/s1
InChIKeyOEVTYJFRCBDRBH-INIZCTEOSA-N
XLogP5.84
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.98
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid (CID 146235551) is (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid is Cc1ccccc1-c1c(N)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc12.
What is the InChIKey of (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is OEVTYJFRCBDRBH-INIZCTEOSA-N. The full InChI is InChI=1S/C27H25ClFN5O2/c1-15-7-3-4-8-17(15)22-24-19(13-20(28)23(31-24)18-9-5-6-10-21(18)29)26(32-25(22)30)34-12-11-33(27(35)36)14-16(34)2/h3-10,13,16H,11-12,14H2,1-2H3,(H2,30,32)(H,35,36)/t16-/m0/s1.
What are the key properties of (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 505.98 g/mol, XLogP of 5.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146235551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).