tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate

C37H38ClF3N6O4S — CID 121284496

IUPACtert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)C(F)(F)F)cc1
InChIInChI=1S/C37H38ClF3N6O4S/c1-36(2,3)51-35(48)45-24-18-16-23(17-19-24)33(37(39,40)41)43-25-10-9-11-26(20-25)44-34-42-21-30(38)32(46-34)29-22-47(31-15-8-7-14-28(29)31)52(49,50)27-12-5-4-6-13-27/h4-8,12-19,21-22,25-26,33,43H,9-11,20H2,1-3H3,(H,45,48)(H,42,44,46)/t25-,26+,33+/m0/s1
InChIKeyJXRSNMYPUNKMRX-RLYJWURVSA-N
MW755.26 g/mol
LogP8.95
Rot. Bonds9

About tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate

tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate (PubChem CID 121284496) has the molecular formula C37H38ClF3N6O4S and a molecular weight of 755.26 g/mol. Its IUPAC name is tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate
PubChem CID121284496
Molecular FormulaC37H38ClF3N6O4S
Molecular Weight755.26 g/mol
Exact Mass754.23
IUPAC Nametert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)C(F)(F)F)cc1
InChIInChI=1S/C37H38ClF3N6O4S/c1-36(2,3)51-35(48)45-24-18-16-23(17-19-24)33(37(39,40)41)43-25-10-9-11-26(20-25)44-34-42-21-30(38)32(46-34)29-22-47(31-15-8-7-14-28(29)31)52(49,50)27-12-5-4-6-13-27/h4-8,12-19,21-22,25-26,33,43H,9-11,20H2,1-3H3,(H,45,48)(H,42,44,46)/t25-,26+,33+/m0/s1
InChIKeyJXRSNMYPUNKMRX-RLYJWURVSA-N
XLogP8.95
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.26
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate (CID 121284496) is tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate?
The InChIKey is JXRSNMYPUNKMRX-RLYJWURVSA-N. The full InChI is InChI=1S/C37H38ClF3N6O4S/c1-36(2,3)51-35(48)45-24-18-16-23(17-19-24)33(37(39,40)41)43-25-10-9-11-26(20-25)44-34-42-21-30(38)32(46-34)29-22-47(31-15-8-7-14-28(29)31)52(49,50)27-12-5-4-6-13-27/h4-8,12-19,21-22,25-26,33,43H,9-11,20H2,1-3H3,(H,45,48)(H,42,44,46)/t25-,26+,33+/m0/s1.
What are the key properties of tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate?
tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate has a molecular weight of 755.26 g/mol, XLogP of 8.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1R)-1-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]carbamate is sourced from PubChem (CID 121284496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).