7-[4-[(3-fluorooxetan-3-yl)methylcarbamoyl]phenyl]-6-[4-(2-fluoroprop-2-enoylamino)phenyl]-3-methylpyrrolo[1,2-a]pyrazine-8-carboxamide

C29H25F2N5O4 — CID 176889213

IUPAC7-[4-[(3-fluorooxetan-3-yl)methylcarbamoyl]phenyl]-6-[4-(2-fluoroprop-2-enoylamino)phenyl]-3-methylpyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESC=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC4(F)COC4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIInChI=1S/C29H25F2N5O4/c1-16-12-36-22(11-33-16)24(26(32)37)23(25(36)19-7-9-21(10-8-19)35-27(38)17(2)30)18-3-5-20(6-4-18)28(39)34-13-29(31)14-40-15-29/h3-12H,2,13-15H2,1H3,(H2,32,37)(H,34,39)(H,35,38)
InChIKeyGGNSLEJJGGUQEO-UHFFFAOYSA-N
MW545.55 g/mol
LogP3.97
Rot. Bonds8

About 7-[4-[(3-fluorooxetan-3-yl)methylcarbamoyl]phenyl]-6-[4-(2-fluoroprop-2-enoylamino)phenyl]-3-methylpyrrolo[1,2-a]pyrazine-8-carboxamide

7-[4-[(3-fluorooxetan-3-yl)methylcarbamoyl]phenyl]-6-[4-(2-fluoroprop-2-enoylamino)phenyl]-3-methylpyrrolo[1,2-a]pyrazine-8-carboxamide (PubChem CID 176889213) has the molecular formula C29H25F2N5O4 and a molecular weight of 545.55 g/mol. Its IUPAC name is 7-[4-[(3-fluorooxetan-3-yl)methylcarbamoyl]phenyl]-6-[4-(2-fluoroprop-2-enoylamino)phenyl]-3-methylpyrrolo[1,2-a]pyrazine-8-carboxamide.

Molecular Properties

Compound Name7-[4-[(3-fluorooxetan-3-yl)methylcarbamoyl]phenyl]-6-[4-(2-fluoroprop-2-enoylamino)phenyl]-3-methylpyrrolo[1,2-a]pyrazine-8-carboxamide
PubChem CID176889213
Molecular FormulaC29H25F2N5O4
Molecular Weight545.55 g/mol
Exact Mass545.19
IUPAC Name7-[4-[(3-fluorooxetan-3-yl)methylcarbamoyl]phenyl]-6-[4-(2-fluoroprop-2-enoylamino)phenyl]-3-methylpyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESC=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC4(F)COC4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIInChI=1S/C29H25F2N5O4/c1-16-12-36-22(11-33-16)24(26(32)37)23(25(36)19-7-9-21(10-8-19)35-27(38)17(2)30)18-3-5-20(6-4-18)28(39)34-13-29(31)14-40-15-29/h3-12H,2,13-15H2,1H3,(H2,32,37)(H,34,39)(H,35,38)
InChIKeyGGNSLEJJGGUQEO-UHFFFAOYSA-N
XLogP3.97
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[4-(prop-2-enoylamino)phenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide
CID 176889233
6-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-3-methyl-7-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[1,2-a]pyrazine-8-carboxamide
CID 176889230
4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide
CID 155308956
4-[3-amino-5-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1,2-benzoxazol-4-yl]-N-[(1-fluorocyclopropyl)methyl]-2-methoxybenzamide
CID 178013255
4-(3-amino-2-pyridinyl)-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 121499310
4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 155309563
4-(carbamoylamino)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 80708473
N-[(3-methyloxetan-3-yl)methyl]-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 119074839
4-(carbamoylamino)-N-(2-methylpropyl)benzamide
CID 47106060
N-(4-carbamoylphenyl)-2-methylpyrazole-3-carboxamide
CID 6466922
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-6-methylpyridine-3-carboxamide
CID 115362723
4-N-[(1-bromocyclopropyl)methyl]benzene-1,4-dicarboxamide
CID 126828005

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3-fluorooxetan-3-yl)methylcarbamoyl]phenyl]-6-[4-(2-fluoroprop-2-enoylamino)phenyl]-3-methylpyrrolo[1,2-a]pyrazine-8-carboxamide?
The IUPAC name of 7-[4-[(3-fluorooxetan-3-yl)methylcarbamoyl]phenyl]-6-[4-(2-fluoroprop-2-enoylamino)phenyl]-3-methylpyrrolo[1,2-a]pyrazine-8-carboxamide (CID 176889213) is 7-[4-[(3-fluorooxetan-3-yl)methylcarbamoyl]phenyl]-6-[4-(2-fluoroprop-2-enoylamino)phenyl]-3-methylpyrrolo[1,2-a]pyrazine-8-carboxamide.
What is the SMILES notation for 7-[4-[(3-fluorooxetan-3-yl)methylcarbamoyl]phenyl]-6-[4-(2-fluoroprop-2-enoylamino)phenyl]-3-methylpyrrolo[1,2-a]pyrazine-8-carboxamide?
The canonical SMILES for 7-[4-[(3-fluorooxetan-3-yl)methylcarbamoyl]phenyl]-6-[4-(2-fluoroprop-2-enoylamino)phenyl]-3-methylpyrrolo[1,2-a]pyrazine-8-carboxamide is C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)NCC4(F)COC4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1.
What is the InChIKey of 7-[4-[(3-fluorooxetan-3-yl)methylcarbamoyl]phenyl]-6-[4-(2-fluoroprop-2-enoylamino)phenyl]-3-methylpyrrolo[1,2-a]pyrazine-8-carboxamide?
The InChIKey is GGNSLEJJGGUQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O4/c1-16-12-36-22(11-33-16)24(26(32)37)23(25(36)19-7-9-21(10-8-19)35-27(38)17(2)30)18-3-5-20(6-4-18)28(39)34-13-29(31)14-40-15-29/h3-12H,2,13-15H2,1H3,(H2,32,37)(H,34,39)(H,35,38).
What are the key properties of 7-[4-[(3-fluorooxetan-3-yl)methylcarbamoyl]phenyl]-6-[4-(2-fluoroprop-2-enoylamino)phenyl]-3-methylpyrrolo[1,2-a]pyrazine-8-carboxamide?
7-[4-[(3-fluorooxetan-3-yl)methylcarbamoyl]phenyl]-6-[4-(2-fluoroprop-2-enoylamino)phenyl]-3-methylpyrrolo[1,2-a]pyrazine-8-carboxamide has a molecular weight of 545.55 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(3-fluorooxetan-3-yl)methylcarbamoyl]phenyl]-6-[4-(2-fluoroprop-2-enoylamino)phenyl]-3-methylpyrrolo[1,2-a]pyrazine-8-carboxamide is sourced from PubChem (CID 176889213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).