1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-[(2S)-2,6-dimethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

C25H24ClFN4O2 — CID 146246734

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-[(2S)-2,6-dimethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
SMILESCC1CN(c2cnc3[nH]cc(-c4ccn(Cc5cccc(Cl)c5F)c(=O)c4)c3c2)C[C@H](C)O1
InChIInChI=1S/C25H24ClFN4O2/c1-15-12-31(13-16(2)33-15)19-9-20-21(11-29-25(20)28-10-19)17-6-7-30(23(32)8-17)14-18-4-3-5-22(26)24(18)27/h3-11,15-16H,12-14H2,1-2H3,(H,28,29)/t15-,16?/m0/s1
InChIKeyJPRWPKMDZVURDQ-VYRBHSGPSA-N
MW466.94 g/mol
LogP4.85
Rot. Bonds4

About 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-[(2S)-2,6-dimethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-[(2S)-2,6-dimethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (PubChem CID 146246734) has the molecular formula C25H24ClFN4O2 and a molecular weight of 466.94 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-[(2S)-2,6-dimethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-[(2S)-2,6-dimethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
PubChem CID146246734
Molecular FormulaC25H24ClFN4O2
Molecular Weight466.94 g/mol
Exact Mass466.16
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-[(2S)-2,6-dimethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
SMILESCC1CN(c2cnc3[nH]cc(-c4ccn(Cc5cccc(Cl)c5F)c(=O)c4)c3c2)C[C@H](C)O1
InChIInChI=1S/C25H24ClFN4O2/c1-15-12-31(13-16(2)33-15)19-9-20-21(11-29-25(20)28-10-19)17-6-7-30(23(32)8-17)14-18-4-3-5-22(26)24(18)27/h3-11,15-16H,12-14H2,1-2H3,(H,28,29)/t15-,16?/m0/s1
InChIKeyJPRWPKMDZVURDQ-VYRBHSGPSA-N
XLogP4.85
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-[(2S)-2,6-dimethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-[(2S)-2,6-dimethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (CID 146246734) is 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-[(2S)-2,6-dimethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-[(2S)-2,6-dimethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-[(2S)-2,6-dimethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is CC1CN(c2cnc3[nH]cc(-c4ccn(Cc5cccc(Cl)c5F)c(=O)c4)c3c2)C[C@H](C)O1.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-[(2S)-2,6-dimethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The InChIKey is JPRWPKMDZVURDQ-VYRBHSGPSA-N. The full InChI is InChI=1S/C25H24ClFN4O2/c1-15-12-31(13-16(2)33-15)19-9-20-21(11-29-25(20)28-10-19)17-6-7-30(23(32)8-17)14-18-4-3-5-22(26)24(18)27/h3-11,15-16H,12-14H2,1-2H3,(H,28,29)/t15-,16?/m0/s1.
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-[(2S)-2,6-dimethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-[(2S)-2,6-dimethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one has a molecular weight of 466.94 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-4-[5-[(2S)-2,6-dimethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is sourced from PubChem (CID 146246734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).