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

C24H15ClFN5O2 — CID 127032678

IUPAC4-(3-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H15ClFN5O2/c25-15-3-1-2-14(12-15)19-7-10-29-23(31-19)24(32)30-16-4-5-21(18(26)13-16)33-20-8-11-28-22-17(20)6-9-27-22/h1-13H,(H,27,28)(H,30,32)
InChIKeyMPUSWJHEAHZTAI-UHFFFAOYSA-N
MW459.87 g/mol
LogP5.86
Rot. Bonds5

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

4-(3-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2-carboxamide (PubChem CID 127032678) has the molecular formula C24H15ClFN5O2 and a molecular weight of 459.87 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2-carboxamide
PubChem CID127032678
Molecular FormulaC24H15ClFN5O2
Molecular Weight459.87 g/mol
Exact Mass459.09
IUPAC Name4-(3-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nccc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H15ClFN5O2/c25-15-3-1-2-14(12-15)19-7-10-29-23(31-19)24(32)30-16-4-5-21(18(26)13-16)33-20-8-11-28-22-17(20)6-9-27-22/h1-13H,(H,27,28)(H,30,32)
InChIKeyMPUSWJHEAHZTAI-UHFFFAOYSA-N
XLogP5.86
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.87
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2-carboxamide?
The IUPAC name of 4-(3-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2-carboxamide (CID 127032678) is 4-(3-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2-carboxamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2-carboxamide is O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1)c1nccc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 4-(3-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2-carboxamide?
The InChIKey is MPUSWJHEAHZTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClFN5O2/c25-15-3-1-2-14(12-15)19-7-10-29-23(31-19)24(32)30-16-4-5-21(18(26)13-16)33-20-8-11-28-22-17(20)6-9-27-22/h1-13H,(H,27,28)(H,30,32).
What are the key properties of 4-(3-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2-carboxamide?
4-(3-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2-carboxamide has a molecular weight of 459.87 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 127032678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).