(6R,9R,12S)-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C33H40F3N7O4 — CID 25115429

IUPAC(6R,9R,12S)-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CNc2ncccn2)NC1=O
InChIInChI=1S/C33H40F3N7O4/c1-21(2)28-31(46)42-26(20-41-32-39-14-7-15-40-32)29(44)38-13-6-10-23-9-3-4-12-27(23)47-17-16-37-25(30(45)43-28)19-22-8-5-11-24(18-22)33(34,35)36/h3-5,7-9,11-12,14-15,18,21,25-26,28,37H,6,10,13,16-17,19-20H2,1-2H3,(H,38,44)(H,42,46)(H,43,45)(H,39,40,41)/t25-,26+,28-/m1/s1
InChIKeyXMNRRUOHRJXJDV-FULLSBAXSA-N
MW655.72 g/mol
LogP2.88
Rot. Bonds6

About (6R,9R,12S)-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6R,9R,12S)-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 25115429) has the molecular formula C33H40F3N7O4 and a molecular weight of 655.72 g/mol. Its IUPAC name is (6R,9R,12S)-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(6R,9R,12S)-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID25115429
Molecular FormulaC33H40F3N7O4
Molecular Weight655.72 g/mol
Exact Mass655.31
IUPAC Name(6R,9R,12S)-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CNc2ncccn2)NC1=O
InChIInChI=1S/C33H40F3N7O4/c1-21(2)28-31(46)42-26(20-41-32-39-14-7-15-40-32)29(44)38-13-6-10-23-9-3-4-12-27(23)47-17-16-37-25(30(45)43-28)19-22-8-5-11-24(18-22)33(34,35)36/h3-5,7-9,11-12,14-15,18,21,25-26,28,37H,6,10,13,16-17,19-20H2,1-2H3,(H,38,44)(H,42,46)(H,43,45)(H,39,40,41)/t25-,26+,28-/m1/s1
InChIKeyXMNRRUOHRJXJDV-FULLSBAXSA-N
XLogP2.88
TPSA146.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.72
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (6R,9R,12S)-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (6R,9R,12S)-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 25115429) is (6R,9R,12S)-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for (6R,9R,12S)-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (6R,9R,12S)-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CNc2ncccn2)NC1=O.
What is the InChIKey of (6R,9R,12S)-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is XMNRRUOHRJXJDV-FULLSBAXSA-N. The full InChI is InChI=1S/C33H40F3N7O4/c1-21(2)28-31(46)42-26(20-41-32-39-14-7-15-40-32)29(44)38-13-6-10-23-9-3-4-12-27(23)47-17-16-37-25(30(45)43-28)19-22-8-5-11-24(18-22)33(34,35)36/h3-5,7-9,11-12,14-15,18,21,25-26,28,37H,6,10,13,16-17,19-20H2,1-2H3,(H,38,44)(H,42,46)(H,43,45)(H,39,40,41)/t25-,26+,28-/m1/s1.
What are the key properties of (6R,9R,12S)-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(6R,9R,12S)-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 655.72 g/mol, XLogP of 2.88, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,12S)-9-propan-2-yl-12-[(pyrimidin-2-ylamino)methyl]-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 25115429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).