4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid

C28H31ClFN5O4 — CID 146235799

IUPAC4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid
SMILESCOCc1nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)N1[C@@H](C)CC[C@@H]1C
InChIInChI=1S/C28H31ClFN5O4/c1-16-8-9-17(2)35(16)27(36)23-22(15-39-3)31-26(33-10-12-34(13-11-33)28(37)38)19-14-20(29)24(32-25(19)23)18-6-4-5-7-21(18)30/h4-7,14,16-17H,8-13,15H2,1-3H3,(H,37,38)/t16-,17-/m0/s1
InChIKeyGHPBSEGINAITBY-IRXDYDNUSA-N
MW556.04 g/mol
LogP5.05
Rot. Bonds5

About 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid

4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid (PubChem CID 146235799) has the molecular formula C28H31ClFN5O4 and a molecular weight of 556.04 g/mol. Its IUPAC name is 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid
PubChem CID146235799
Molecular FormulaC28H31ClFN5O4
Molecular Weight556.04 g/mol
Exact Mass555.20
IUPAC Name4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid
SMILESCOCc1nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)N1[C@@H](C)CC[C@@H]1C
InChIInChI=1S/C28H31ClFN5O4/c1-16-8-9-17(2)35(16)27(36)23-22(15-39-3)31-26(33-10-12-34(13-11-33)28(37)38)19-14-20(29)24(32-25(19)23)18-6-4-5-7-21(18)30/h4-7,14,16-17H,8-13,15H2,1-3H3,(H,37,38)/t16-,17-/m0/s1
InChIKeyGHPBSEGINAITBY-IRXDYDNUSA-N
XLogP5.05
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.04
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid (CID 146235799) is 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid is COCc1nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)N1[C@@H](C)CC[C@@H]1C.
What is the InChIKey of 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid?
The InChIKey is GHPBSEGINAITBY-IRXDYDNUSA-N. The full InChI is InChI=1S/C28H31ClFN5O4/c1-16-8-9-17(2)35(16)27(36)23-22(15-39-3)31-26(33-10-12-34(13-11-33)28(37)38)19-14-20(29)24(32-25(19)23)18-6-4-5-7-21(18)30/h4-7,14,16-17H,8-13,15H2,1-3H3,(H,37,38)/t16-,17-/m0/s1.
What are the key properties of 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid?
4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid has a molecular weight of 556.04 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-8-[(2S,5S)-2,5-dimethylpyrrolidine-1-carbonyl]-2-(2-fluorophenyl)-7-(methoxymethyl)-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146235799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).