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

C30H23F3N6O4 — CID 175985397

IUPAC6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-3-(2-hydroxyethyl)pyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESC=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(CCO)cn23)c(F)c1
InChIInChI=1S/C30H23F3N6O4/c1-15-7-9-35-30(37-15)43-24-6-3-17(11-22(24)33)25-26(28(34)41)23-13-36-19(8-10-40)14-39(23)27(25)20-5-4-18(12-21(20)32)38-29(42)16(2)31/h3-7,9,11-14,40H,2,8,10H2,1H3,(H2,34,41)(H,38,42)
InChIKeyQGPSCZONYIYCIG-UHFFFAOYSA-N
MW588.55 g/mol
LogP4.89
Rot. Bonds9

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

6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-3-(2-hydroxyethyl)pyrrolo[1,2-a]pyrazine-8-carboxamide (PubChem CID 175985397) has the molecular formula C30H23F3N6O4 and a molecular weight of 588.55 g/mol. Its IUPAC name is 6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-3-(2-hydroxyethyl)pyrrolo[1,2-a]pyrazine-8-carboxamide.

Molecular Properties

Compound Name6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-3-(2-hydroxyethyl)pyrrolo[1,2-a]pyrazine-8-carboxamide
PubChem CID175985397
Molecular FormulaC30H23F3N6O4
Molecular Weight588.55 g/mol
Exact Mass588.17
IUPAC Name6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-3-(2-hydroxyethyl)pyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESC=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(CCO)cn23)c(F)c1
InChIInChI=1S/C30H23F3N6O4/c1-15-7-9-35-30(37-15)43-24-6-3-17(11-22(24)33)25-26(28(34)41)23-13-36-19(8-10-40)14-39(23)27(25)20-5-4-18(12-21(20)32)38-29(42)16(2)31/h3-7,9,11-14,40H,2,8,10H2,1H3,(H2,34,41)(H,38,42)
InChIKeyQGPSCZONYIYCIG-UHFFFAOYSA-N
XLogP4.89
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.55
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-3-(2-hydroxyethyl)pyrrolo[1,2-a]pyrazine-8-carboxamide?
The IUPAC name of 6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-3-(2-hydroxyethyl)pyrrolo[1,2-a]pyrazine-8-carboxamide (CID 175985397) is 6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-3-(2-hydroxyethyl)pyrrolo[1,2-a]pyrazine-8-carboxamide.
What is the SMILES notation for 6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-3-(2-hydroxyethyl)pyrrolo[1,2-a]pyrazine-8-carboxamide?
The canonical SMILES for 6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-3-(2-hydroxyethyl)pyrrolo[1,2-a]pyrazine-8-carboxamide is C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(CCO)cn23)c(F)c1.
What is the InChIKey of 6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-3-(2-hydroxyethyl)pyrrolo[1,2-a]pyrazine-8-carboxamide?
The InChIKey is QGPSCZONYIYCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N6O4/c1-15-7-9-35-30(37-15)43-24-6-3-17(11-22(24)33)25-26(28(34)41)23-13-36-19(8-10-40)14-39(23)27(25)20-5-4-18(12-21(20)32)38-29(42)16(2)31/h3-7,9,11-14,40H,2,8,10H2,1H3,(H2,34,41)(H,38,42).
What are the key properties of 6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-3-(2-hydroxyethyl)pyrrolo[1,2-a]pyrazine-8-carboxamide?
6-[2-fluoro-4-(2-fluoroprop-2-enoylamino)phenyl]-7-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-3-(2-hydroxyethyl)pyrrolo[1,2-a]pyrazine-8-carboxamide has a molecular weight of 588.55 g/mol, XLogP of 4.89, 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]-7-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-3-(2-hydroxyethyl)pyrrolo[1,2-a]pyrazine-8-carboxamide is sourced from PubChem (CID 175985397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).