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

C25H18FN5O3 — CID 127031481

IUPACN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)ncn2)cc1
InChIInChI=1S/C25H18FN5O3/c1-33-17-5-2-15(3-6-17)20-13-21(30-14-29-20)25(32)31-16-4-7-23(19(26)12-16)34-22-9-11-28-24-18(22)8-10-27-24/h2-14H,1H3,(H,27,28)(H,31,32)
InChIKeyIERCPDGKLJZOFH-UHFFFAOYSA-N
MW455.45 g/mol
LogP5.21
Rot. Bonds6

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

N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 127031481) has the molecular formula C25H18FN5O3 and a molecular weight of 455.45 g/mol. Its IUPAC name is N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID127031481
Molecular FormulaC25H18FN5O3
Molecular Weight455.45 g/mol
Exact Mass455.14
IUPAC NameN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)ncn2)cc1
InChIInChI=1S/C25H18FN5O3/c1-33-17-5-2-15(3-6-17)20-13-21(30-14-29-20)25(32)31-16-4-7-23(19(26)12-16)34-22-9-11-28-24-18(22)8-10-27-24/h2-14H,1H3,(H,27,28)(H,31,32)
InChIKeyIERCPDGKLJZOFH-UHFFFAOYSA-N
XLogP5.21
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.45
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide (CID 127031481) is N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide is COc1ccc(-c2cc(C(=O)Nc3ccc(Oc4ccnc5[nH]ccc45)c(F)c3)ncn2)cc1.
What is the InChIKey of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is IERCPDGKLJZOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O3/c1-33-17-5-2-15(3-6-17)20-13-21(30-14-29-20)25(32)31-16-4-7-23(19(26)12-16)34-22-9-11-28-24-18(22)8-10-27-24/h2-14H,1H3,(H,27,28)(H,31,32).
What are the key properties of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide?
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 455.45 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 127031481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).