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

C32H35F3N6O3 — CID 23540389

IUPACN-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCOc1c(CN2CCCC2)cc(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(CN4CCCC4)n3)c2n1C
InChIInChI=1S/C32H35F3N6O3/c1-39-25(31(42)37-24-18-23(32(33,34)35)16-22(30(24)43-2)19-40-12-3-4-13-40)17-21-8-7-9-26(29(21)39)44-28-10-11-36-27(38-28)20-41-14-5-6-15-41/h7-11,16-18H,3-6,12-15,19-20H2,1-2H3,(H,37,42)
InChIKeyXWDQJRUDMODROC-UHFFFAOYSA-N
MW608.67 g/mol
LogP6.23
Rot. Bonds9

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

N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide (PubChem CID 23540389) has the molecular formula C32H35F3N6O3 and a molecular weight of 608.67 g/mol. Its IUPAC name is N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide
PubChem CID23540389
Molecular FormulaC32H35F3N6O3
Molecular Weight608.67 g/mol
Exact Mass608.27
IUPAC NameN-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCOc1c(CN2CCCC2)cc(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(CN4CCCC4)n3)c2n1C
InChIInChI=1S/C32H35F3N6O3/c1-39-25(31(42)37-24-18-23(32(33,34)35)16-22(30(24)43-2)19-40-12-3-4-13-40)17-21-8-7-9-26(29(21)39)44-28-10-11-36-27(38-28)20-41-14-5-6-15-41/h7-11,16-18H,3-6,12-15,19-20H2,1-2H3,(H,37,42)
InChIKeyXWDQJRUDMODROC-UHFFFAOYSA-N
XLogP6.23
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The IUPAC name of N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide (CID 23540389) is N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide.
What is the SMILES notation for N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The canonical SMILES for N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide is COc1c(CN2CCCC2)cc(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(CN4CCCC4)n3)c2n1C.
What is the InChIKey of N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The InChIKey is XWDQJRUDMODROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O3/c1-39-25(31(42)37-24-18-23(32(33,34)35)16-22(30(24)43-2)19-40-12-3-4-13-40)17-21-8-7-9-26(29(21)39)44-28-10-11-36-27(38-28)20-41-14-5-6-15-41/h7-11,16-18H,3-6,12-15,19-20H2,1-2H3,(H,37,42).
What are the key properties of N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide?
N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide has a molecular weight of 608.67 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]oxyindole-2-carboxamide is sourced from PubChem (CID 23540389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).