N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-7-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide

C27H28ClF3N6O3 — CID 10008357

IUPACN-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-7-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
SMILESCOc1cc(Cl)c(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(N(C)CCN(C)C)n3)c2n1C
InChIInChI=1S/C27H28ClF3N6O3/c1-35(2)11-12-36(3)26-32-10-9-23(34-26)40-21-8-6-7-16-13-20(37(4)24(16)21)25(38)33-19-14-17(27(29,30)31)18(28)15-22(19)39-5/h6-10,13-15H,11-12H2,1-5H3,(H,33,38)
InChIKeyCUYMGICHWMXCTN-UHFFFAOYSA-N
MW577.01 g/mol
LogP5.69
Rot. Bonds9

About N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-7-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide

N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-7-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide (PubChem CID 10008357) has the molecular formula C27H28ClF3N6O3 and a molecular weight of 577.01 g/mol. Its IUPAC name is N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-7-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-7-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
PubChem CID10008357
Molecular FormulaC27H28ClF3N6O3
Molecular Weight577.01 g/mol
Exact Mass576.19
IUPAC NameN-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-7-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide
SMILESCOc1cc(Cl)c(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(N(C)CCN(C)C)n3)c2n1C
InChIInChI=1S/C27H28ClF3N6O3/c1-35(2)11-12-36(3)26-32-10-9-23(34-26)40-21-8-6-7-16-13-20(37(4)24(16)21)25(38)33-19-14-17(27(29,30)31)18(28)15-22(19)39-5/h6-10,13-15H,11-12H2,1-5H3,(H,33,38)
InChIKeyCUYMGICHWMXCTN-UHFFFAOYSA-N
XLogP5.69
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.01
LogP ≤ 55.69
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]-7-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide?
The IUPAC name of N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-7-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide (CID 10008357) is N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-7-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-7-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide?
The canonical SMILES for N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-7-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide is COc1cc(Cl)c(C(F)(F)F)cc1NC(=O)c1cc2cccc(Oc3ccnc(N(C)CCN(C)C)n3)c2n1C.
What is the InChIKey of N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-7-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide?
The InChIKey is CUYMGICHWMXCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N6O3/c1-35(2)11-12-36(3)26-32-10-9-23(34-26)40-21-8-6-7-16-13-20(37(4)24(16)21)25(38)33-19-14-17(27(29,30)31)18(28)15-22(19)39-5/h6-10,13-15H,11-12H2,1-5H3,(H,33,38).
What are the key properties of N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-7-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide?
N-[4-chloro-2-methoxy-5-(trifluoromethyl)phenyl]-7-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide has a molecular weight of 577.01 g/mol, XLogP of 5.69, 9 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]-7-[2-[2-(dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxy-1-methylindole-2-carboxamide is sourced from PubChem (CID 10008357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).