N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide

C25H17F3N4O3 — CID 59813801

IUPACN-[3-methoxy-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide
SMILESCOc1cc(NC(=O)c2cccc3cc(Oc4ncnc5[nH]ccc45)ccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C25H17F3N4O3/c1-34-18-11-15(25(26,27)28)10-16(12-18)32-23(33)20-4-2-3-14-9-17(5-6-19(14)20)35-24-21-7-8-29-22(21)30-13-31-24/h2-13H,1H3,(H,32,33)(H,29,30,31)
InChIKeyKIXULEXTYNAABM-UHFFFAOYSA-N
MW478.43 g/mol
LogP6.18
Rot. Bonds5

About N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide

N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide (PubChem CID 59813801) has the molecular formula C25H17F3N4O3 and a molecular weight of 478.43 g/mol. Its IUPAC name is N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide
PubChem CID59813801
Molecular FormulaC25H17F3N4O3
Molecular Weight478.43 g/mol
Exact Mass478.13
IUPAC NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide
SMILESCOc1cc(NC(=O)c2cccc3cc(Oc4ncnc5[nH]ccc45)ccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C25H17F3N4O3/c1-34-18-11-15(25(26,27)28)10-16(12-18)32-23(33)20-4-2-3-14-9-17(5-6-19(14)20)35-24-21-7-8-29-22(21)30-13-31-24/h2-13H,1H3,(H,32,33)(H,29,30,31)
InChIKeyKIXULEXTYNAABM-UHFFFAOYSA-N
XLogP6.18
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
The IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide (CID 59813801) is N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide.
What is the SMILES notation for N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
The canonical SMILES for N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide is COc1cc(NC(=O)c2cccc3cc(Oc4ncnc5[nH]ccc45)ccc23)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
The InChIKey is KIXULEXTYNAABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O3/c1-34-18-11-15(25(26,27)28)10-16(12-18)32-23(33)20-4-2-3-14-9-17(5-6-19(14)20)35-24-21-7-8-29-22(21)30-13-31-24/h2-13H,1H3,(H,32,33)(H,29,30,31).
What are the key properties of N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide?
N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide has a molecular weight of 478.43 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-(trifluoromethyl)phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)naphthalene-1-carboxamide is sourced from PubChem (CID 59813801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).