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

C31H39ClFN5O3 — CID 146235071

IUPACtert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C31H39ClFN5O3/c1-18(2)38(19(3)4)29(39)25-20(5)34-28(36-13-15-37(16-14-36)30(40)41-31(6,7)8)22-17-23(32)26(35-27(22)25)21-11-9-10-12-24(21)33/h9-12,17-19H,13-16H2,1-8H3
InChIKeyMHTOZRWAZYDWRD-UHFFFAOYSA-N
MW584.14 g/mol
LogP6.71
Rot. Bonds5

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

tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate (PubChem CID 146235071) has the molecular formula C31H39ClFN5O3 and a molecular weight of 584.14 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
PubChem CID146235071
Molecular FormulaC31H39ClFN5O3
Molecular Weight584.14 g/mol
Exact Mass583.27
IUPAC Nametert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C31H39ClFN5O3/c1-18(2)38(19(3)4)29(39)25-20(5)34-28(36-13-15-37(16-14-36)30(40)41-31(6,7)8)22-17-23(32)26(35-27(22)25)21-11-9-10-12-24(21)33/h9-12,17-19H,13-16H2,1-8H3
InChIKeyMHTOZRWAZYDWRD-UHFFFAOYSA-N
XLogP6.71
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.14
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate (CID 146235071) is tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate is Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)N(C(C)C)C(C)C.
What is the InChIKey of tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
The InChIKey is MHTOZRWAZYDWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClFN5O3/c1-18(2)38(19(3)4)29(39)25-20(5)34-28(36-13-15-37(16-14-36)30(40)41-31(6,7)8)22-17-23(32)26(35-27(22)25)21-11-9-10-12-24(21)33/h9-12,17-19H,13-16H2,1-8H3.
What are the key properties of tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 584.14 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-8-[di(propan-2-yl)carbamoyl]-2-(2-fluorophenyl)-7-methyl-1,6-naphthyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146235071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).