N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide

C25H21F3N6O3 — CID 59394503

IUPACN-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
SMILESCNC(=O)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N6O3/c1-29-22(35)15-8-16(25(26,27)28)11-17(9-15)33-24(36)34-7-5-14-10-18(2-3-21(14)34)37-23-19-4-6-30-12-20(19)31-13-32-23/h2-3,5,7-11,13,30H,4,6,12H2,1H3,(H,29,35)(H,33,36)
InChIKeyCFZBEIOOYVGEMW-UHFFFAOYSA-N
MW510.48 g/mol
LogP4.33
Rot. Bonds4

About N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide

N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide (PubChem CID 59394503) has the molecular formula C25H21F3N6O3 and a molecular weight of 510.48 g/mol. Its IUPAC name is N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide.

Molecular Properties

Compound NameN-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
PubChem CID59394503
Molecular FormulaC25H21F3N6O3
Molecular Weight510.48 g/mol
Exact Mass510.16
IUPAC NameN-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
SMILESCNC(=O)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N6O3/c1-29-22(35)15-8-16(25(26,27)28)11-17(9-15)33-24(36)34-7-5-14-10-18(2-3-21(14)34)37-23-19-4-6-30-12-20(19)31-13-32-23/h2-3,5,7-11,13,30H,4,6,12H2,1H3,(H,29,35)(H,33,36)
InChIKeyCFZBEIOOYVGEMW-UHFFFAOYSA-N
XLogP4.33
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.48
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
The IUPAC name of N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide (CID 59394503) is N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide.
What is the SMILES notation for N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
The canonical SMILES for N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide is CNC(=O)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
The InChIKey is CFZBEIOOYVGEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O3/c1-29-22(35)15-8-16(25(26,27)28)11-17(9-15)33-24(36)34-7-5-14-10-18(2-3-21(14)34)37-23-19-4-6-30-12-20(19)31-13-32-23/h2-3,5,7-11,13,30H,4,6,12H2,1H3,(H,29,35)(H,33,36).
What are the key properties of N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide has a molecular weight of 510.48 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide is sourced from PubChem (CID 59394503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).