N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide

C27H25F3N6O3 — CID 59394360

IUPACN-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
SMILESCC(C)NC(=O)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N6O3/c1-15(2)34-24(37)17-9-18(27(28,29)30)12-19(10-17)35-26(38)36-8-6-16-11-20(3-4-23(16)36)39-25-21-5-7-31-13-22(21)32-14-33-25/h3-4,6,8-12,14-15,31H,5,7,13H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyACFSAUBMOHYKIA-UHFFFAOYSA-N
MW538.53 g/mol
LogP5.11
Rot. Bonds5

About N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide

N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide (PubChem CID 59394360) has the molecular formula C27H25F3N6O3 and a molecular weight of 538.53 g/mol. Its IUPAC name is N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide.

Molecular Properties

Compound NameN-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
PubChem CID59394360
Molecular FormulaC27H25F3N6O3
Molecular Weight538.53 g/mol
Exact Mass538.19
IUPAC NameN-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
SMILESCC(C)NC(=O)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N6O3/c1-15(2)34-24(37)17-9-18(27(28,29)30)12-19(10-17)35-26(38)36-8-6-16-11-20(3-4-23(16)36)39-25-21-5-7-31-13-22(21)32-14-33-25/h3-4,6,8-12,14-15,31H,5,7,13H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyACFSAUBMOHYKIA-UHFFFAOYSA-N
XLogP5.11
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.53
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
The IUPAC name of N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide (CID 59394360) is N-[3-(propan-2-ylcarbamoyl)-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-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
The canonical SMILES for N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide is CC(C)NC(=O)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
The InChIKey is ACFSAUBMOHYKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3/c1-15(2)34-24(37)17-9-18(27(28,29)30)12-19(10-17)35-26(38)36-8-6-16-11-20(3-4-23(16)36)39-25-21-5-7-31-13-22(21)32-14-33-25/h3-4,6,8-12,14-15,31H,5,7,13H2,1-2H3,(H,34,37)(H,35,38).
What are the key properties of N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide?
N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide has a molecular weight of 538.53 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(propan-2-ylcarbamoyl)-5-(trifluoromethyl)phenyl]-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide is sourced from PubChem (CID 59394360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).