6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-3-(2-hydroxyethyl)-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide

C30H24F2N6O4 — CID 176889256

IUPAC6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-3-(2-hydroxyethyl)-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESC=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(CCO)cn23)c(F)c1
InChIInChI=1S/C30H24F2N6O4/c1-16-9-11-34-30(36-16)42-21-6-3-18(4-7-21)25-26(28(33)40)24-14-35-20(10-12-39)15-38(24)27(25)22-8-5-19(13-23(22)32)37-29(41)17(2)31/h3-9,11,13-15,39H,2,10,12H2,1H3,(H2,33,40)(H,37,41)
InChIKeyBWWAFXSQWIOGKR-UHFFFAOYSA-N
MW570.56 g/mol
LogP4.75
Rot. Bonds9

About 6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-3-(2-hydroxyethyl)-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide

6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-3-(2-hydroxyethyl)-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide (PubChem CID 176889256) has the molecular formula C30H24F2N6O4 and a molecular weight of 570.56 g/mol. Its IUPAC name is 6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-3-(2-hydroxyethyl)-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide.

Molecular Properties

Compound Name6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-3-(2-hydroxyethyl)-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide
PubChem CID176889256
Molecular FormulaC30H24F2N6O4
Molecular Weight570.56 g/mol
Exact Mass570.18
IUPAC Name6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-3-(2-hydroxyethyl)-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESC=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(CCO)cn23)c(F)c1
InChIInChI=1S/C30H24F2N6O4/c1-16-9-11-34-30(36-16)42-21-6-3-18(4-7-21)25-26(28(33)40)24-14-35-20(10-12-39)15-38(24)27(25)22-8-5-19(13-23(22)32)37-29(41)17(2)31/h3-9,11,13-15,39H,2,10,12H2,1H3,(H2,33,40)(H,37,41)
InChIKeyBWWAFXSQWIOGKR-UHFFFAOYSA-N
XLogP4.75
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.56
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-3-(2-hydroxyethyl)-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-3-(2-hydroxyethyl)-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide?
The IUPAC name of 6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-3-(2-hydroxyethyl)-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide (CID 176889256) is 6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-3-(2-hydroxyethyl)-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide.
What is the SMILES notation for 6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-3-(2-hydroxyethyl)-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide?
The canonical SMILES for 6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-3-(2-hydroxyethyl)-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide is C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(CCO)cn23)c(F)c1.
What is the InChIKey of 6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-3-(2-hydroxyethyl)-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide?
The InChIKey is BWWAFXSQWIOGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N6O4/c1-16-9-11-34-30(36-16)42-21-6-3-18(4-7-21)25-26(28(33)40)24-14-35-20(10-12-39)15-38(24)27(25)22-8-5-19(13-23(22)32)37-29(41)17(2)31/h3-9,11,13-15,39H,2,10,12H2,1H3,(H2,33,40)(H,37,41).
What are the key properties of 6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-3-(2-hydroxyethyl)-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide?
6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-3-(2-hydroxyethyl)-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide has a molecular weight of 570.56 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-3-(2-hydroxyethyl)-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide is sourced from PubChem (CID 176889256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).