3-methoxy-N-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C32H40F3N7O4S — CID 46204407

IUPAC3-methoxy-N-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCC3C(CCN3C)C2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C32H40F3N7O4S/c1-19-6-7-22(27(14-19)42(3)47(5,44)45)17-36-29-24(32(33,34)35)18-37-31(40-29)39-25-10-8-21(16-28(25)46-4)30(43)38-23-9-11-26-20(15-23)12-13-41(26)2/h6-8,10,14,16,18,20,23,26H,9,11-13,15,17H2,1-5H3,(H,38,43)(H2,36,37,39,40)
InChIKeyFCCKBRDGWRUPSD-UHFFFAOYSA-N
MW675.78 g/mol
LogP5.17
Rot. Bonds10

About 3-methoxy-N-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

3-methoxy-N-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 46204407) has the molecular formula C32H40F3N7O4S and a molecular weight of 675.78 g/mol. Its IUPAC name is 3-methoxy-N-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID46204407
Molecular FormulaC32H40F3N7O4S
Molecular Weight675.78 g/mol
Exact Mass675.28
IUPAC Name3-methoxy-N-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCC3C(CCN3C)C2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C32H40F3N7O4S/c1-19-6-7-22(27(14-19)42(3)47(5,44)45)17-36-29-24(32(33,34)35)18-37-31(40-29)39-25-10-8-21(16-28(25)46-4)30(43)38-23-9-11-26-20(15-23)12-13-41(26)2/h6-8,10,14,16,18,20,23,26H,9,11-13,15,17H2,1-5H3,(H,38,43)(H2,36,37,39,40)
InChIKeyFCCKBRDGWRUPSD-UHFFFAOYSA-N
XLogP5.17
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.78
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-methoxy-N-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 46204407) is 3-methoxy-N-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-methoxy-N-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCC3C(CCN3C)C2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 3-methoxy-N-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is FCCKBRDGWRUPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N7O4S/c1-19-6-7-22(27(14-19)42(3)47(5,44)45)17-36-29-24(32(33,34)35)18-37-31(40-29)39-25-10-8-21(16-28(25)46-4)30(43)38-23-9-11-26-20(15-23)12-13-41(26)2/h6-8,10,14,16,18,20,23,26H,9,11-13,15,17H2,1-5H3,(H,38,43)(H2,36,37,39,40).
What are the key properties of 3-methoxy-N-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
3-methoxy-N-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 675.78 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 46204407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).