tert-butyl N-[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate

C36H35ClF2N6O5S — CID 121284490

IUPACtert-butyl N-[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC(F)(F)C2)cc1
InChIInChI=1S/C36H35ClF2N6O5S/c1-35(2,3)50-34(47)43-23-15-13-22(14-16-23)32(46)41-24-17-25(19-36(38,39)18-24)42-33-40-20-29(37)31(44-33)28-21-45(30-12-8-7-11-27(28)30)51(48,49)26-9-5-4-6-10-26/h4-16,20-21,24-25H,17-19H2,1-3H3,(H,41,46)(H,43,47)(H,40,42,44)
InChIKeyKWADAHGGNFVBIP-UHFFFAOYSA-N
MW737.23 g/mol
LogP7.73
Rot. Bonds8

About tert-butyl N-[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate

tert-butyl N-[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate (PubChem CID 121284490) has the molecular formula C36H35ClF2N6O5S and a molecular weight of 737.23 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate
PubChem CID121284490
Molecular FormulaC36H35ClF2N6O5S
Molecular Weight737.23 g/mol
Exact Mass736.20
IUPAC Nametert-butyl N-[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC(F)(F)C2)cc1
InChIInChI=1S/C36H35ClF2N6O5S/c1-35(2,3)50-34(47)43-23-15-13-22(14-16-23)32(46)41-24-17-25(19-36(38,39)18-24)42-33-40-20-29(37)31(44-33)28-21-45(30-12-8-7-11-27(28)30)51(48,49)26-9-5-4-6-10-26/h4-16,20-21,24-25H,17-19H2,1-3H3,(H,41,46)(H,43,47)(H,40,42,44)
InChIKeyKWADAHGGNFVBIP-UHFFFAOYSA-N
XLogP7.73
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.23
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate (CID 121284490) is tert-butyl N-[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC(F)(F)C2)cc1.
What is the InChIKey of tert-butyl N-[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate?
The InChIKey is KWADAHGGNFVBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClF2N6O5S/c1-35(2,3)50-34(47)43-23-15-13-22(14-16-23)32(46)41-24-17-25(19-36(38,39)18-24)42-33-40-20-29(37)31(44-33)28-21-45(30-12-8-7-11-27(28)30)51(48,49)26-9-5-4-6-10-26/h4-16,20-21,24-25H,17-19H2,1-3H3,(H,41,46)(H,43,47)(H,40,42,44).
What are the key properties of tert-butyl N-[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate has a molecular weight of 737.23 g/mol, XLogP of 7.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 121284490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).