N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide

C32H36F3N7O4 — CID 10077881

IUPACN-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCOc1c(CN2CCOCC2)cc(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(N4CCN(C)CC4)n3)c2n1C
InChIInChI=1S/C32H36F3N7O4/c1-39-9-11-42(12-10-39)31-36-8-7-27(38-31)46-26-6-4-5-21-18-25(40(2)28(21)26)30(43)37-24-19-23(32(33,34)35)17-22(29(24)44-3)20-41-13-15-45-16-14-41/h4-8,17-19H,9-16,20H2,1-3H3,(H,37,43)
InChIKeyUXSIRAFTUDLHCM-UHFFFAOYSA-N
MW639.68 g/mol
LogP4.62
Rot. Bonds8

About N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide

N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide (PubChem CID 10077881) has the molecular formula C32H36F3N7O4 and a molecular weight of 639.68 g/mol. Its IUPAC name is N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
PubChem CID10077881
Molecular FormulaC32H36F3N7O4
Molecular Weight639.68 g/mol
Exact Mass639.28
IUPAC NameN-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCOc1c(CN2CCOCC2)cc(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(N4CCN(C)CC4)n3)c2n1C
InChIInChI=1S/C32H36F3N7O4/c1-39-9-11-42(12-10-39)31-36-8-7-27(38-31)46-26-6-4-5-21-18-25(40(2)28(21)26)30(43)37-24-19-23(32(33,34)35)17-22(29(24)44-3)20-41-13-15-45-16-14-41/h4-8,17-19H,9-16,20H2,1-3H3,(H,37,43)
InChIKeyUXSIRAFTUDLHCM-UHFFFAOYSA-N
XLogP4.62
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.68
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The IUPAC name of N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide (CID 10077881) is N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide.
What is the SMILES notation for N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The canonical SMILES for N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide is COc1c(CN2CCOCC2)cc(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(N4CCN(C)CC4)n3)c2n1C.
What is the InChIKey of N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The InChIKey is UXSIRAFTUDLHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N7O4/c1-39-9-11-42(12-10-39)31-36-8-7-27(38-31)46-26-6-4-5-21-18-25(40(2)28(21)26)30(43)37-24-19-23(32(33,34)35)17-22(29(24)44-3)20-41-13-15-45-16-14-41/h4-8,17-19H,9-16,20H2,1-3H3,(H,37,43).
What are the key properties of N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide has a molecular weight of 639.68 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide is sourced from PubChem (CID 10077881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).