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

C25H18FN5O2 — CID 127032011

IUPACN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide
SMILESCc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)n2)cc1
InChIInChI=1S/C25H18FN5O2/c1-15-2-4-16(5-3-15)20-9-12-29-24(31-20)25(32)30-17-6-7-22(19(26)14-17)33-21-10-13-28-23-18(21)8-11-27-23/h2-14H,1H3,(H,27,28)(H,30,32)
InChIKeyYMENBXKWNQLTQY-UHFFFAOYSA-N
MW439.45 g/mol
LogP5.51
Rot. Bonds5

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

N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide (PubChem CID 127032011) has the molecular formula C25H18FN5O2 and a molecular weight of 439.45 g/mol. Its IUPAC name is N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide
PubChem CID127032011
Molecular FormulaC25H18FN5O2
Molecular Weight439.45 g/mol
Exact Mass439.14
IUPAC NameN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide
SMILESCc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)n2)cc1
InChIInChI=1S/C25H18FN5O2/c1-15-2-4-16(5-3-15)20-9-12-29-24(31-20)25(32)30-17-6-7-22(19(26)14-17)33-21-10-13-28-23-18(21)8-11-27-23/h2-14H,1H3,(H,27,28)(H,30,32)
InChIKeyYMENBXKWNQLTQY-UHFFFAOYSA-N
XLogP5.51
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.45
LogP ≤ 55.51
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]-4-(4-methylphenyl)pyrimidine-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide (CID 127032011) is N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide is Cc1ccc(-c2ccnc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)n2)cc1.
What is the InChIKey of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide?
The InChIKey is YMENBXKWNQLTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O2/c1-15-2-4-16(5-3-15)20-9-12-29-24(31-20)25(32)30-17-6-7-22(19(26)14-17)33-21-10-13-28-23-18(21)8-11-27-23/h2-14H,1H3,(H,27,28)(H,30,32).
What are the key properties of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide?
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-4-(4-methylphenyl)pyrimidine-2-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 5.51, 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]-4-(4-methylphenyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 127032011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).