1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-methyl-5-[2-(phenylmethoxymethyl)morpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

C32H30ClFN4O3 — CID 158154532

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-methyl-5-[2-(phenylmethoxymethyl)morpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
SMILESCn1cc(-c2ccn(Cc3cccc(Cl)c3F)c(=O)c2)c2cc(N3CCOC(COCc4ccccc4)C3)cnc21
InChIInChI=1S/C32H30ClFN4O3/c1-36-19-28(23-10-11-38(30(39)14-23)17-24-8-5-9-29(33)31(24)34)27-15-25(16-35-32(27)36)37-12-13-41-26(18-37)21-40-20-22-6-3-2-4-7-22/h2-11,14-16,19,26H,12-13,17-18,20-21H2,1H3
InChIKeyFVNCNNRRIONXQO-UHFFFAOYSA-N
MW573.07 g/mol
LogP5.66
Rot. Bonds8

About 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-methyl-5-[2-(phenylmethoxymethyl)morpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-methyl-5-[2-(phenylmethoxymethyl)morpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (PubChem CID 158154532) has the molecular formula C32H30ClFN4O3 and a molecular weight of 573.07 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-methyl-5-[2-(phenylmethoxymethyl)morpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-methyl-5-[2-(phenylmethoxymethyl)morpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
PubChem CID158154532
Molecular FormulaC32H30ClFN4O3
Molecular Weight573.07 g/mol
Exact Mass572.20
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-methyl-5-[2-(phenylmethoxymethyl)morpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
SMILESCn1cc(-c2ccn(Cc3cccc(Cl)c3F)c(=O)c2)c2cc(N3CCOC(COCc4ccccc4)C3)cnc21
InChIInChI=1S/C32H30ClFN4O3/c1-36-19-28(23-10-11-38(30(39)14-23)17-24-8-5-9-29(33)31(24)34)27-15-25(16-35-32(27)36)37-12-13-41-26(18-37)21-40-20-22-6-3-2-4-7-22/h2-11,14-16,19,26H,12-13,17-18,20-21H2,1H3
InChIKeyFVNCNNRRIONXQO-UHFFFAOYSA-N
XLogP5.66
TPSA61.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.07
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-methyl-5-[2-(phenylmethoxymethyl)morpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-methyl-5-[2-(phenylmethoxymethyl)morpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (CID 158154532) is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-methyl-5-[2-(phenylmethoxymethyl)morpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-methyl-5-[2-(phenylmethoxymethyl)morpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-methyl-5-[2-(phenylmethoxymethyl)morpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is Cn1cc(-c2ccn(Cc3cccc(Cl)c3F)c(=O)c2)c2cc(N3CCOC(COCc4ccccc4)C3)cnc21.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-methyl-5-[2-(phenylmethoxymethyl)morpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The InChIKey is FVNCNNRRIONXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN4O3/c1-36-19-28(23-10-11-38(30(39)14-23)17-24-8-5-9-29(33)31(24)34)27-15-25(16-35-32(27)36)37-12-13-41-26(18-37)21-40-20-22-6-3-2-4-7-22/h2-11,14-16,19,26H,12-13,17-18,20-21H2,1H3.
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-methyl-5-[2-(phenylmethoxymethyl)morpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-methyl-5-[2-(phenylmethoxymethyl)morpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one has a molecular weight of 573.07 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[1-methyl-5-[2-(phenylmethoxymethyl)morpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is sourced from PubChem (CID 158154532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).