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

C24H16FN5O2 — CID 127031480

IUPACN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-phenylpyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc(-c2ccccc2)ncn1
InChIInChI=1S/C24H16FN5O2/c25-18-12-16(6-7-22(18)32-21-9-11-27-23-17(21)8-10-26-23)30-24(31)20-13-19(28-14-29-20)15-4-2-1-3-5-15/h1-14H,(H,26,27)(H,30,31)
InChIKeyIHEJPWJMRSEYGD-UHFFFAOYSA-N
MW425.42 g/mol
LogP5.20
Rot. Bonds5

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

N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-phenylpyrimidine-4-carboxamide (PubChem CID 127031480) has the molecular formula C24H16FN5O2 and a molecular weight of 425.42 g/mol. Its IUPAC name is N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-phenylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-phenylpyrimidine-4-carboxamide
PubChem CID127031480
Molecular FormulaC24H16FN5O2
Molecular Weight425.42 g/mol
Exact Mass425.13
IUPAC NameN-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-phenylpyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc(-c2ccccc2)ncn1
InChIInChI=1S/C24H16FN5O2/c25-18-12-16(6-7-22(18)32-21-9-11-27-23-17(21)8-10-26-23)30-24(31)20-13-19(28-14-29-20)15-4-2-1-3-5-15/h1-14H,(H,26,27)(H,30,31)
InChIKeyIHEJPWJMRSEYGD-UHFFFAOYSA-N
XLogP5.20
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.42
LogP ≤ 55.20
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-phenylpyrimidine-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-phenylpyrimidine-4-carboxamide (CID 127031480) is N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-phenylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-phenylpyrimidine-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-phenylpyrimidine-4-carboxamide is O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1cc(-c2ccccc2)ncn1.
What is the InChIKey of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-phenylpyrimidine-4-carboxamide?
The InChIKey is IHEJPWJMRSEYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN5O2/c25-18-12-16(6-7-22(18)32-21-9-11-27-23-17(21)8-10-26-23)30-24(31)20-13-19(28-14-29-20)15-4-2-1-3-5-15/h1-14H,(H,26,27)(H,30,31).
What are the key properties of N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-phenylpyrimidine-4-carboxamide?
N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-phenylpyrimidine-4-carboxamide has a molecular weight of 425.42 g/mol, XLogP of 5.20, 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-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 127031480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).