tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate

C29H31F2N5O3 — CID 67976781

IUPACtert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate
SMILESCOc1cc(-c2c[nH]c3ccc(-c4c(F)cccc4F)cc23)nc(N2CCC(NC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C29H31F2N5O3/c1-29(2,3)39-28(37)33-18-10-12-36(13-11-18)27-34-24(15-25(35-27)38-4)20-16-32-23-9-8-17(14-19(20)23)26-21(30)6-5-7-22(26)31/h5-9,14-16,18,32H,10-13H2,1-4H3,(H,33,37)
InChIKeyDTPBKGRLRPOXHI-UHFFFAOYSA-N
MW535.60 g/mol
LogP6.07
Rot. Bonds5

About tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate (PubChem CID 67976781) has the molecular formula C29H31F2N5O3 and a molecular weight of 535.60 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate
PubChem CID67976781
Molecular FormulaC29H31F2N5O3
Molecular Weight535.60 g/mol
Exact Mass535.24
IUPAC Nametert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate
SMILESCOc1cc(-c2c[nH]c3ccc(-c4c(F)cccc4F)cc23)nc(N2CCC(NC(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C29H31F2N5O3/c1-29(2,3)39-28(37)33-18-10-12-36(13-11-18)27-34-24(15-25(35-27)38-4)20-16-32-23-9-8-17(14-19(20)23)26-21(30)6-5-7-22(26)31/h5-9,14-16,18,32H,10-13H2,1-4H3,(H,33,37)
InChIKeyDTPBKGRLRPOXHI-UHFFFAOYSA-N
XLogP6.07
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate
CID 67960079
tert-butyl N-[1-(4-chloro-6-methoxypyrimidin-2-yl)piperidin-4-yl]carbamate
CID 86709788
tert-butyl N-[1-[4-(4-cyano-3-fluorophenyl)-7-fluoro-6-(2-fluorophenyl)quinazolin-2-yl]piperidin-4-yl]carbamate
CID 174074276
tert-butyl N-[1-[6-(2-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate
CID 11949675
methyl 6-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-4-carboxylate
CID 165141522
methyl 6-methoxy-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrimidine-4-carboxylate
CID 67209275
tert-butyl N-[1-[6-chloro-4-cyano-5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 169103081
2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]-3-fluorophenol;tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate
CID 159190379
tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 136649228
2-(4-amino-7-methylquinazolin-2-yl)-3-fluorophenol;tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate
CID 159697266
tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate;2-(4-chloro-7-methylquinazolin-2-yl)-3-fluorophenol
CID 161198155
tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
CID 170357435

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate (CID 67976781) is tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate is COc1cc(-c2c[nH]c3ccc(-c4c(F)cccc4F)cc23)nc(N2CCC(NC(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate?
The InChIKey is DTPBKGRLRPOXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O3/c1-29(2,3)39-28(37)33-18-10-12-36(13-11-18)27-34-24(15-25(35-27)38-4)20-16-32-23-9-8-17(14-19(20)23)26-21(30)6-5-7-22(26)31/h5-9,14-16,18,32H,10-13H2,1-4H3,(H,33,37).
What are the key properties of tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate has a molecular weight of 535.60 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 67976781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).