4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid

C27H31ClFN5O3 — CID 146235468

IUPAC4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid
SMILESCc1nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C27H31ClFN5O3/c1-15(2)34(16(3)4)26(35)22-17(5)30-25(32-10-12-33(13-11-32)27(36)37)19-14-20(28)23(31-24(19)22)18-8-6-7-9-21(18)29/h6-9,14-16H,10-13H2,1-5H3,(H,36,37)
InChIKeyKXUAPXPPRMTHPP-UHFFFAOYSA-N
MW528.03 g/mol
LogP5.46
Rot. Bonds5

About 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid

4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid (PubChem CID 146235468) has the molecular formula C27H31ClFN5O3 and a molecular weight of 528.03 g/mol. Its IUPAC name is 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid
PubChem CID146235468
Molecular FormulaC27H31ClFN5O3
Molecular Weight528.03 g/mol
Exact Mass527.21
IUPAC Name4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid
SMILESCc1nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C27H31ClFN5O3/c1-15(2)34(16(3)4)26(35)22-17(5)30-25(32-10-12-33(13-11-32)27(36)37)19-14-20(28)23(31-24(19)22)18-8-6-7-9-21(18)29/h6-9,14-16H,10-13H2,1-5H3,(H,36,37)
InChIKeyKXUAPXPPRMTHPP-UHFFFAOYSA-N
XLogP5.46
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid (CID 146235468) is 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid is Cc1nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)N(C(C)C)C(C)C.
What is the InChIKey of 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid?
The InChIKey is KXUAPXPPRMTHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O3/c1-15(2)34(16(3)4)26(35)22-17(5)30-25(32-10-12-33(13-11-32)27(36)37)19-14-20(28)23(31-24(19)22)18-8-6-7-9-21(18)29/h6-9,14-16H,10-13H2,1-5H3,(H,36,37).
What are the key properties of 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid?
4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid has a molecular weight of 528.03 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146235468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).