N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

C25H15F4N5O2 — CID 127031484

IUPACN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc(-c2ccc(C(F)(F)F)cc2)ncn1
InChIInChI=1S/C25H15F4N5O2/c26-18-11-16(5-6-22(18)36-21-8-10-31-23-17(21)7-9-30-23)34-24(35)20-12-19(32-13-33-20)14-1-3-15(4-2-14)25(27,28)29/h1-13H,(H,30,31)(H,34,35)
InChIKeyHHISUQSSMKEOLI-UHFFFAOYSA-N
MW493.42 g/mol
LogP6.22
Rot. Bonds5

About N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (PubChem CID 127031484) has the molecular formula C25H15F4N5O2 and a molecular weight of 493.42 g/mol. Its IUPAC name is N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
PubChem CID127031484
Molecular FormulaC25H15F4N5O2
Molecular Weight493.42 g/mol
Exact Mass493.12
IUPAC NameN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc(-c2ccc(C(F)(F)F)cc2)ncn1
InChIInChI=1S/C25H15F4N5O2/c26-18-11-16(5-6-22(18)36-21-8-10-31-23-17(21)7-9-30-23)34-24(35)20-12-19(32-13-33-20)14-1-3-15(4-2-14)25(27,28)29/h1-13H,(H,30,31)(H,34,35)
InChIKeyHHISUQSSMKEOLI-UHFFFAOYSA-N
XLogP6.22
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.42
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (CID 127031484) is N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc(-c2ccc(C(F)(F)F)cc2)ncn1.
What is the InChIKey of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is HHISUQSSMKEOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F4N5O2/c26-18-11-16(5-6-22(18)36-21-8-10-31-23-17(21)7-9-30-23)34-24(35)20-12-19(32-13-33-20)14-1-3-15(4-2-14)25(27,28)29/h1-13H,(H,30,31)(H,34,35).
What are the key properties of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 493.42 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 127031484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).