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

C27H26ClF3N6O3 — CID 10053865

IUPACN-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCOc1cc(Cl)c(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(N4CCN(C)CC4)n3)c2n1C
InChIInChI=1S/C27H26ClF3N6O3/c1-35-9-11-37(12-10-35)26-32-8-7-23(34-26)40-21-6-4-5-16-13-20(36(2)24(16)21)25(38)33-19-14-17(27(29,30)31)18(28)15-22(19)39-3/h4-8,13-15H,9-12H2,1-3H3,(H,33,38)
InChIKeyLIAHOGPFSNGQAX-UHFFFAOYSA-N
MW574.99 g/mol
LogP5.45
Rot. Bonds6

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

N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide (PubChem CID 10053865) has the molecular formula C27H26ClF3N6O3 and a molecular weight of 574.99 g/mol. Its IUPAC name is N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
PubChem CID10053865
Molecular FormulaC27H26ClF3N6O3
Molecular Weight574.99 g/mol
Exact Mass574.17
IUPAC NameN-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide
SMILESCOc1cc(Cl)c(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(N4CCN(C)CC4)n3)c2n1C
InChIInChI=1S/C27H26ClF3N6O3/c1-35-9-11-37(12-10-35)26-32-8-7-23(34-26)40-21-6-4-5-16-13-20(36(2)24(16)21)25(38)33-19-14-17(27(29,30)31)18(28)15-22(19)39-3/h4-8,13-15H,9-12H2,1-3H3,(H,33,38)
InChIKeyLIAHOGPFSNGQAX-UHFFFAOYSA-N
XLogP5.45
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.99
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The IUPAC name of N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide (CID 10053865) is N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide.
What is the SMILES notation for N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The canonical SMILES for N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide is COc1cc(Cl)c(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(N4CCN(C)CC4)n3)c2n1C.
What is the InChIKey of N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
The InChIKey is LIAHOGPFSNGQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O3/c1-35-9-11-37(12-10-35)26-32-8-7-23(34-26)40-21-6-4-5-16-13-20(36(2)24(16)21)25(38)33-19-14-17(27(29,30)31)18(28)15-22(19)39-3/h4-8,13-15H,9-12H2,1-3H3,(H,33,38).
What are the key properties of N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide?
N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide has a molecular weight of 574.99 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyindole-2-carboxamide is sourced from PubChem (CID 10053865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).