1-[4-(1,1-difluoroethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-2-one

C29H29F2N7O3 — CID 91486982

IUPAC1-[4-(1,1-difluoroethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-2-one
SMILESCC(F)(F)c1ccc(N2CCN(C(=O)Cn3ccc4cccnc43)CC2=O)c(-c2cnc(N3CCOCC3)nc2)c1
InChIInChI=1S/C29H29F2N7O3/c1-29(30,31)22-4-5-24(23(15-22)21-16-33-28(34-17-21)35-11-13-41-14-12-35)38-10-9-36(19-26(38)40)25(39)18-37-8-6-20-3-2-7-32-27(20)37/h2-8,15-17H,9-14,18-19H2,1H3
InChIKeyJMHZYXFXOMWSNU-UHFFFAOYSA-N
MW561.59 g/mol
LogP3.32
Rot. Bonds6

About 1-[4-(1,1-difluoroethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-2-one

1-[4-(1,1-difluoroethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-2-one (PubChem CID 91486982) has the molecular formula C29H29F2N7O3 and a molecular weight of 561.59 g/mol. Its IUPAC name is 1-[4-(1,1-difluoroethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-2-one.

Molecular Properties

Compound Name1-[4-(1,1-difluoroethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-2-one
PubChem CID91486982
Molecular FormulaC29H29F2N7O3
Molecular Weight561.59 g/mol
Exact Mass561.23
IUPAC Name1-[4-(1,1-difluoroethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-2-one
SMILESCC(F)(F)c1ccc(N2CCN(C(=O)Cn3ccc4cccnc43)CC2=O)c(-c2cnc(N3CCOCC3)nc2)c1
InChIInChI=1S/C29H29F2N7O3/c1-29(30,31)22-4-5-24(23(15-22)21-16-33-28(34-17-21)35-11-13-41-14-12-35)38-10-9-36(19-26(38)40)25(39)18-37-8-6-20-3-2-7-32-27(20)37/h2-8,15-17H,9-14,18-19H2,1H3
InChIKeyJMHZYXFXOMWSNU-UHFFFAOYSA-N
XLogP3.32
TPSA96.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-(1,1-difluoroethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-2-one with MolForge

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Related Compounds

1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
CID 59564336
5-[2-[4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-1-yl]phenyl]pyridine-2-carboxylic acid
CID 68793517
1-[4-[4-fluoro-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]piperazin-1-yl]-2-(1-hydroxyisoindol-2-yl)ethanone
CID 91005138
1-[4-[4-fluoro-2-(2-methylsulfonylpyrimidin-5-yl)phenyl]piperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 68761984
2-[4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-1-yl]-N-quinolin-3-ylbenzamide
CID 59548784
1-[5-(1,1-difluoroethyl)-2-morpholin-4-ylphenyl]-3-naphthalen-1-ylpropan-2-one
CID 146707777
4-methyl-2-[4-(morpholine-4-carbonyl)piperidin-1-yl]pyrido[2,3-b]pyrazin-3-one
CID 50781233
tert-butyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate
CID 171478111
4-pyrido[3,2-d]pyrimidin-2-ylmorpholine
CID 67130702
2-indol-1-yl-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)ethanone
CID 110069056
4-(morpholine-4-carbonyl)-1-[2-(trifluoromethyl)-4-pyridinyl]piperazin-2-one
CID 139023005
(2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30096157

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoroethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-2-one?
The IUPAC name of 1-[4-(1,1-difluoroethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-2-one (CID 91486982) is 1-[4-(1,1-difluoroethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-2-one.
What is the SMILES notation for 1-[4-(1,1-difluoroethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-2-one?
The canonical SMILES for 1-[4-(1,1-difluoroethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-2-one is CC(F)(F)c1ccc(N2CCN(C(=O)Cn3ccc4cccnc43)CC2=O)c(-c2cnc(N3CCOCC3)nc2)c1.
What is the InChIKey of 1-[4-(1,1-difluoroethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-2-one?
The InChIKey is JMHZYXFXOMWSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O3/c1-29(30,31)22-4-5-24(23(15-22)21-16-33-28(34-17-21)35-11-13-41-14-12-35)38-10-9-36(19-26(38)40)25(39)18-37-8-6-20-3-2-7-32-27(20)37/h2-8,15-17H,9-14,18-19H2,1H3.
What are the key properties of 1-[4-(1,1-difluoroethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-2-one?
1-[4-(1,1-difluoroethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-2-one has a molecular weight of 561.59 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoroethyl)-2-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(2-pyrrolo[2,3-b]pyridin-1-ylacetyl)piperazin-2-one is sourced from PubChem (CID 91486982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).