tert-butyl 4-[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate

C29H27ClF2N4O2 — CID 69027828

IUPACtert-butyl 4-[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc(F)cc3F)c3ccnc(-c4ccccc4Cl)c3n2)CC1
InChIInChI=1S/C29H27ClF2N4O2/c1-29(2,3)38-28(37)36-14-12-35(13-15-36)25-17-22(19-9-8-18(31)16-24(19)32)20-10-11-33-26(27(20)34-25)21-6-4-5-7-23(21)30/h4-11,16-17H,12-15H2,1-3H3
InChIKeyMEXCUOJWKIRHDU-UHFFFAOYSA-N
MW537.01 g/mol
LogP6.95
Rot. Bonds3

About tert-butyl 4-[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate (PubChem CID 69027828) has the molecular formula C29H27ClF2N4O2 and a molecular weight of 537.01 g/mol. Its IUPAC name is tert-butyl 4-[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate
PubChem CID69027828
Molecular FormulaC29H27ClF2N4O2
Molecular Weight537.01 g/mol
Exact Mass536.18
IUPAC Nametert-butyl 4-[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc(F)cc3F)c3ccnc(-c4ccccc4Cl)c3n2)CC1
InChIInChI=1S/C29H27ClF2N4O2/c1-29(2,3)38-28(37)36-14-12-35(13-15-36)25-17-22(19-9-8-18(31)16-24(19)32)20-10-11-33-26(27(20)34-25)21-6-4-5-7-23(21)30/h4-11,16-17H,12-15H2,1-3H3
InChIKeyMEXCUOJWKIRHDU-UHFFFAOYSA-N
XLogP6.95
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.01
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 68776217
tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
CID 121318185
tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 59168326
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-[6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluorophenyl)-2-oxo-1,8-naphthyridin-4-yl]piperazine-1-carboxylate
CID 146235274
8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1H-1,7-naphthyridin-2-one
CID 67270610
tert-butyl 4-[5-(7-chloro-1,6-naphthyridin-5-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 175209676
3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid
CID 146235243
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250
tert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate
CID 23531025
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate (CID 69027828) is tert-butyl 4-[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc(F)cc3F)c3ccnc(-c4ccccc4Cl)c3n2)CC1.
What is the InChIKey of tert-butyl 4-[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate?
The InChIKey is MEXCUOJWKIRHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N4O2/c1-29(2,3)38-28(37)36-14-12-35(13-15-36)25-17-22(19-9-8-18(31)16-24(19)32)20-10-11-33-26(27(20)34-25)21-6-4-5-7-23(21)30/h4-11,16-17H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate has a molecular weight of 537.01 g/mol, XLogP of 6.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-1,7-naphthyridin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 69027828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).